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[ CAS No. 62968-45-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 62968-45-0
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Chemical Structure| 62968-45-0
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Product Details of [ 62968-45-0 ]

CAS No. :62968-45-0 MDL No. :N/A
Formula : C6H6S6 Boiling Point : -
Linear Structure Formula :- InChI Key :NVGVNJDFTHQFQR-UHFFFAOYSA-N
M.W : 270.50 Pubchem ID :4175274
Synonyms :

Calculated chemistry of [ 62968-45-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 69.95
TPSA : 232.8 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 2.83
Log Po/w (WLOGP) : 3.42
Log Po/w (MLOGP) : 3.86
Log Po/w (SILICOS-IT) : 3.58
Consensus Log Po/w : 3.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.67
Solubility : 0.0578 mg/ml ; 0.000214 mol/l
Class : Soluble
Log S (Ali) : -7.38
Solubility : 0.0000114 mg/ml ; 0.000000042 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.235 mg/ml ; 0.000869 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.44

Safety of [ 62968-45-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P270-P264-P280-P302+P352-P362+P364-P332+P313-P301+P312+P330-P305+P351+P338+P310 UN#:1759
Hazard Statements:H302-H315-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 62968-45-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 62968-45-0 ]

[ 62968-45-0 ] Synthesis Path-Downstream   1~44

  • 1
  • [ 110-86-1 ]
  • [ 75-15-0 ]
  • [ 62968-45-0 ]
  • [ 134172-93-3 ]
YieldReaction ConditionsOperation in experiment
97% for 0.25h; Ambient temperature;
  • 2
  • [ 75-15-0 ]
  • [ 75-11-6 ]
  • [ 62968-45-0 ]
  • [ 134172-99-9 ]
YieldReaction ConditionsOperation in experiment
With pyridine 1) RT, 15 min, 2) 10 min; Yield given. Multistep reaction;
  • 3
  • [ 75-15-0 ]
  • [ 628-17-1 ]
  • [ 62968-45-0 ]
  • [ 134172-98-8 ]
YieldReaction ConditionsOperation in experiment
With pyridine 1) RT, 15 min, 2) 10 min; Yield given. Multistep reaction;
  • 5
  • [ 75-15-0 ]
  • [ 62968-45-0 ]
  • [ 75-03-6 ]
  • [ 134172-97-7 ]
YieldReaction ConditionsOperation in experiment
With pyridine 1) RT, 15 min, 2) 10 min; Yield given. Multistep reaction;
  • 6
  • [ 75-15-0 ]
  • [ 62968-45-0 ]
  • [ 74-88-4 ]
  • [ 134172-94-4 ]
YieldReaction ConditionsOperation in experiment
With pyridine 1) RT, 15 min, 2) 10 min; Yield given. Multistep reaction;
  • 7
  • [ 62968-45-0 ]
  • [ 167564-25-2 ]
  • benzo<3,4-d><5,6-d'>-bis-1,2,3-trithiolo-<1,2-d''>pentathiepin [ No CAS ]
YieldReaction ConditionsOperation in experiment
1: 20% 2: 74% With sulfur dichloride; methyllithium 1.) THF, 30 min; 2.) THF, 1 h, r.t.;
  • 8
  • [ 104-87-0 ]
  • [ 62968-45-0 ]
  • 2,5,8-tri-<i>p</i>-tolyl-1,3,4,6,7,9-hexathia-trindene [ No CAS ]
  • 2,5,8-tri-<i>p</i>-tolyl-1,3,4,6,7,9-hexathia-trindene [ No CAS ]
YieldReaction ConditionsOperation in experiment
With zinc trifluoromethanesulfonate In chloroform Heating;
  • 9
  • [ 127022-77-9 ]
  • [ 62968-45-0 ]
YieldReaction ConditionsOperation in experiment
With ammonia; sodium
  • 10
  • [ 74542-72-6 ]
  • [ 62968-45-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: Na, liq. NH3 / -78 °C 2: 96 percent / 5percent aq. HCl
Stage #1: hexakis(isopropylthio)benzene With sodium at 100℃; Stage #2: With hydrogenchloride In methanol; water
  • 11
  • [ 62968-45-0 ]
  • [ 119449-11-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 97 percent / 0.25 h / Ambient temperature 2: 74 percent / NaOMe / methanol / 3 h / Ambient temperature
  • 12
  • [ 286384-11-0 ]
  • [ 62968-45-0 ]
  • ([(C2H3)2(C6H5)P]Au)6(C6S6)*3(CH3CH2)3NH(1+)*3Cl(1-) = ([(C2H3)2(C6H5)P]Au)6(C6S6)*3(CH3CH2)3NHCl [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With triethylamine In dichloromethane byproducts: Et3NHCl; stirred at room temp., 2 h; soln. filtered; solvent removed under reduced pressure; residue recrystd. at room temp. (CH2Cl2/hexane); elem. anal.;
  • 13
  • [(cis-bis(diphenylphosphino)ethylene)dichloroplatinum(II)] * triethylammonium chloride * 3 methylene chloride [ No CAS ]
  • [ 62968-45-0 ]
  • [(cis-bis(diphenylphosphino)ethylene)platinum(II)]3(C6S6) * triethylammonium chloride * 3 methylene chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With sodium carbonate; triethylamine In methanol; dichloromethane stirred, room temp., 2 h; solvent removed under reduced pressure; residue dissolved (CH2Cl2); ppt. (hexane), room temp.; elem. anal.;
  • 14
  • [(1,3-bis(phenylphosphino)propane)dichloroplatinum(II)] * triethylammonium chloride * 3 methylene chloride [ No CAS ]
  • [ 62968-45-0 ]
  • [(1,3-bis(phenylphosphino)propane)platinum(II)]3(C6S6) [ No CAS ]
YieldReaction ConditionsOperation in experiment
0% With sodium carbonate; triethylamine In methanol; dichloromethane stirred, room temp., 2 h; solvent removed under reduced pressure;
  • 15
  • [(1,2-bis(dimethylphosphino)ethane)dichloroplatinum(II)]* 7 water [ No CAS ]
  • [ 62968-45-0 ]
  • [(1,2-bis(dimethylphosphino)ethane)platinum(II)]3(C6S6) * 7 water [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With sodium carbonate; triethylamine In methanol; dichloromethane stirred, room temp., 2 h; solvent removed under reduced pressure; residue dissolved (CH2Cl2); ppt. (hexane), room temp.; elem. anal.;
  • 16
  • [(bis(diphenylphosphino)methane)dichloroplatinum(II)] * triethylammonium chloride * 3 methylene chloride [ No CAS ]
  • [ 62968-45-0 ]
  • [(bis(diphenylphosphino)methane)platinum(II)]3(C6S6) * triethylammonium chloride * 3 methylene chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% With sodium carbonate; triethylamine In methanol; dichloromethane stirred, room temp., 2 h; solvent removed under reduced pressure; residue dissolved (CH2Cl2); ppt. (hexane), room temp.;
  • 17
  • [(P(C6H5)3)2PtCl2]*(CH3CH2)3NH(1+)*Cl(1-)*3CH2Cl2 = [(P(C6H5)3)2PtCl2]*(CH3CH2)3NHCl*3CH2Cl2 [ No CAS ]
  • [ 62968-45-0 ]
  • [(P(C6H5)3)2Pt]3(C6S6)*(CH3CH2)3NH(1+)*Cl(1-)*3CH2Cl2 = [(P(C6H5)3)2Pt]3(C6S6)*(CH3CH2)3NHCl*3CH2Cl2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With sodium carbonate; triethylamine In methanol; dichloromethane stirred, room temp., 2 h; solvent removed under reduced pressure; residue dissolved (CH2Cl2); ppt. (hexane), room temp.; elem. anal.;
  • 18
  • [ 301-04-2 ]
  • [ 62968-45-0 ]
  • [Pb3(benzenehexathiolato)](n) [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% In ethylenediamine for 16 h at 60°C;
  • 19
  • [ 1271-19-8 ]
  • [ 62968-45-0 ]
  • 2,2,5,5,8,8-hexakis(π-cyclopentadienyl)-1,3,4,6,7,9-hexathia-2,5,8-trititanatrindene [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine In acetonitrile (inert gas); addn. of NEt3 to the hexathiol in MeCN, addn. of titanocenedichloride, stirring (2 h); solvent removal (vac.), dissoln. (CH2Cl2), filtration, concn., pptn. with MeOH, filtration, washing (MeOH; Et2O), recrystn. (CH2Cl2/MeOH); elem.anal.;
  • 20
  • [ 14243-64-2 ]
  • [ 62968-45-0 ]
  • [CSAu(P(C6H5)3)]6 [ No CAS ]
  • [CSAu(P(C6H5)3)]6*2N(C2H5)3H(1+)*2Cl(1-)*4CHCl3=[CSAu(P(C6H5)3)]6*2[N(C2H5)3H]Cl*4CHCl3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
30% With NEt3 In dichloromethane molar ratio Au-complex:thiol:NEt3=6:1:6; stirring (room temp., 2 h); filtration, solvent removal (vac.), recrystn. (CH2Cl2/hexane=1:1);
  • 21
  • carbonyl(pentamethylcyclopentadienyl)cobalt diiodide [ No CAS ]
  • [ 62968-45-0 ]
  • Co3(η5-C5Me5)3(S6C6)*H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
59% With triethylamine In acetone (under N2, Schlenk); triethylamine added to soln. of C6(SH)6 in acetone,acetone soln. of Co-complex added, stirred for 2 h at room temp.; filtered, solvent evapd. under vac., alumina column chromy. with CH2Cl2-hexane (1:1), recrystd. from CH2Cl2-hexane;
53% With triethylamine In dichloromethane (under N2, Schlenk); triethylamine added to soln. of C6(SH)6 in CH2Cl2, CH2Cl2 soln. of Co-complex added, stirred for 2 h at room temp.; filtered, solvent evapd. under vac., alumina column chromy. with CH2Cl2-hexane (1:1), recrystd. from CH2Cl2-hexane; elem. anal.;
38% With triethylamine In tetrahydrofuran (under N2, Schlenk); triethylamine added to soln. of C6(SH)6 in THF, THFsoln. of Co-complex added, stirred for 2 h at room temp.; filtered, solvent evapd. under vac., alumina column chromy. with CH2Cl2-hexane (1:1), recrystd. from CH2Cl2-hexane;
32% With NaOCH3 In methanol; dichloromethane (under N2, Schlenk); NaOCH3 added to soln. of C6(SH)6 in CH2Cl2-MeOH, CH2Cl2-MeOH soln. of Co-complex added, stirred for 2 h at room temp.; filtered, solvent evapd. under vac., alumina column chromy. with CH2Cl2-hexane (1:1), recrystd. from CH2Cl2-hexane;
11% With Na2CO3 In methanol; dichloromethane (under N2, Schlenk); Na2CO3 added to soln. of C6(SH)6 in CH2Cl2-MeOH, CH2Cl2-MeOH soln. of Co-complex added, stirred for 2 h at room temp.; filtered, solvent evapd. under vac., alumina column chromy. with CH2Cl2-hexane (1:1), recrystd. from CH2Cl2-hexane;

  • 22
  • dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer [ No CAS ]
  • [ 62968-45-0 ]
  • [ 1147522-90-4 ]
YieldReaction ConditionsOperation in experiment
77% With triethylamine In dichloromethane (under N2, Schlenk); triethylamine added to soln. of C6(SH)6 in CH2Cl2, CH2Cl2 soln. of Rh-complex added, stirred for 2 h at room temp.; filtered, solvent evapd. under vac., alumina column chromy. with CH2Cl2-hexane (1:1), recrystd. from CH2Cl2-hexane; elem. anal.;
  • 23
  • carbonyl(η-5-cyclopentadienyl)diiodocobalt(III) [ No CAS ]
  • [ 62968-45-0 ]
  • [ 168281-33-2 ]
YieldReaction ConditionsOperation in experiment
58% With triethylamine In dichloromethane (under N2, Schlenk); triethylamine added to soln. of C6(SH)6 in CH2Cl2, CH2Cl2 soln. of Co-complex added, stirred for 2 h at room temp.; filtered, solvent evapd. under vac., alumina column chromy. with CH2Cl2-hexane (1:1), recrystd. from CH2Cl2-hexane; elem. anal.;
  • 24
  • bis[dichloro(pentamethylcyclopentadienyl)iridium(III)] [ No CAS ]
  • [ 62968-45-0 ]
  • [ 1147522-92-6 ]
YieldReaction ConditionsOperation in experiment
90% With triethylamine In dichloromethane (under N2, Schlenk); triethylamine added to soln. of C6(SH)6 in CH2Cl2, CH2Cl2 soln. of Ir-complex added, stirred for 2 h at room temp.; filtered, solvent evapd. under vac., alumina column chromy. with CH2Cl2-hexane (1:1), recrystd. from CH2Cl2-hexane; elem. anal.;
  • 25
  • [ 62968-45-0 ]
  • [ 1313753-76-2 ]
YieldReaction ConditionsOperation in experiment
1% In not given reaction of platinum compd. with hexamercaptobenzene in presence of base; chromy. (alumina), NMR and MS;
  • 26
  • [ 110-82-7 ]
  • [ 62968-45-0 ]
  • [((pentamethylcyclopentadienyl)Ru)3(hexathiolatobenzene)]*C6H12 [ No CAS ]
YieldReaction ConditionsOperation in experiment
5% In not given reaction of ruthenium compd. with hexamercaptobenzene in presence of base; chromy. (alumina), NMR annd MS;
  • 27
  • [ 62968-45-0 ]
  • [ 75-05-8 ]
  • [((Ph2PCH2CH2PPh2)Ni)3(hexathiolatobenzene)]*8CH3CN [ No CAS ]
YieldReaction ConditionsOperation in experiment
14% In not given reaction of nickel compd. with hexamercaptobenzene in presence of base; chromy. (alumina), NMR and MS;
  • 28
  • [ 62968-45-0 ]
  • [ 100447-70-9 ]
  • C24Fe6O18S6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
17% In toluene at 130℃; for 2h;
  • 29
  • [Co(CH3CN)6](BF4)2 [ No CAS ]
  • [ 62968-45-0 ]
  • [ 1310-73-2 ]
  • [Co3(benzenehexathiolate)2][Na3] [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: hexamercaptobenzene; sodium hydroxide In water at 20℃; Inert atmosphere; Stage #2: [Co(CH3CN)6](BF4)2 In water; ethyl acetate; acetonitrile at 20℃; for 1h; Inert atmosphere;
  • 30
  • [ 62968-45-0 ]
  • copper(II) nitrate [ No CAS ]
  • copper(II) benzenehexathiolate [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% In chloroform; water for 24h; Inert atmosphere;
  • 31
  • [ 62968-45-0 ]
  • silver nitrate [ No CAS ]
  • Ag<SUB>3</SUB>BHT<SUB>2</SUB> [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol
  • 32
  • chloroauric acid [ No CAS ]
  • [ 62968-45-0 ]
  • Au<SUB>3</SUB>BHT<SUB>2</SUB> [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol at 50℃; for 0.5h;
  • 33
  • [ 392-56-3 ]
  • [ 62968-45-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1,3-dimethyl-2-imidazolidinone / 0 °C / Inert atmosphere 2: sodium / 100 °C
Multi-step reaction with 2 steps 1: 1,3-dimethyl-2-imidazolidinone / 0 °C / Inert atmosphere 2: sodium / 100 °C
Multi-step reaction with 2 steps 1: 1,3-dimethyl-2-imidazolidinone / 0 °C / Inert atmosphere 2: sodium / 100 °C
  • 34
  • [ 87-82-1 ]
  • [ 62968-45-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1,3-dimethyl-2-imidazolidinone / 100 °C / Inert atmosphere 2: sodium / 100 °C
Multi-step reaction with 2 steps 1: 1,3-dimethyl-2-imidazolidinone / 100 °C / Inert atmosphere 2: sodium / 100 °C
Multi-step reaction with 2 steps 1: 1,3-dimethyl-2-imidazolidinone / 100 °C / Inert atmosphere 2: sodium / 100 °C
  • 35
  • [ 58468-22-7 ]
  • [ 62968-45-0 ]
YieldReaction ConditionsOperation in experiment
Stage #1: hexakis(methylthio) benzene With sodium at 100℃; Stage #2: With hydrogenchloride In methanol; water
  • 36
  • [ 70648-34-9 ]
  • [ 62968-45-0 ]
YieldReaction ConditionsOperation in experiment
Stage #1: hexakis(ethylthio)benzene With sodium at 100℃; Stage #2: With hydrogenchloride In methanol; water
  • 37
  • [ 62968-45-0 ]
  • silver nitrate [ No CAS ]
  • C6S6(6-)*4Ag(1+)*Ag(2+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% In water; toluene at 60℃; for 49h;
  • 38
  • [ 683-18-1 ]
  • [ 62968-45-0 ]
  • C30H54S6Sn3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% Stage #1: hexamercaptobenzene With triethylamine In tetrahydrofuran Schlenk technique; Inert atmosphere; Stage #2: dibutyltin chloride for 4h; Inert atmosphere; Schlenk technique;
  • 39
  • tetrakis(acetonitrile)copper(I)tetrafluoroborate [ No CAS ]
  • [ 62968-45-0 ]
  • Cu4C6S6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% Stage #1: tetrakis(acetonitrile)copper(I)tetrafluoroborate In methanol at 45℃; for 1h; Inert atmosphere; Stage #2: hexamercaptobenzene In methanol at 45℃; for 168h; Inert atmosphere;
  • 40
  • tetrakis(acetonitrile)copper(I)tetrafluoroborate [ No CAS ]
  • [ 62968-45-0 ]
  • Cu5.5C6S6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
93.6% Stage #1: tetrakis(acetonitrile)copper(I)tetrafluoroborate In 1,2-dimethoxyethane at 45℃; for 1h; Inert atmosphere; Stage #2: hexamercaptobenzene In 1,2-dimethoxyethane at 45℃; for 168h; Inert atmosphere;
  • 41
  • nickel(II) chloride hexahydrate [ No CAS ]
  • [ 62968-45-0 ]
  • C6S6(6-)*3Ni(2+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% In methanol at 20℃; for 24h; Inert atmosphere; Electrochemical reaction;
  • 42
  • copper(I) oxide [ No CAS ]
  • [ 62968-45-0 ]
  • copper(II) benzenehexathiolate [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% In ethanol at 80℃; for 72h; Inert atmosphere;
  • 43
  • copper(I) oxide [ No CAS ]
  • [ 62968-45-0 ]
  • Cu<SUB>4</SUB>BHT [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% In ethanol at 80℃; for 48h; Inert atmosphere;
  • 44
  • copper(I) oxide [ No CAS ]
  • [ 62968-45-0 ]
  • Cu<SUB>5.5</SUB>BHT [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% In acetonitrile at 80℃; for 48h; Inert atmosphere;
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