Home Cart 0 Sign in  
X

[ CAS No. 96-69-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 96-69-5
Chemical Structure| 96-69-5
Chemical Structure| 96-69-5
Structure of 96-69-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 96-69-5 ]

Related Doc. of [ 96-69-5 ]

Alternatived Products of [ 96-69-5 ]

Product Details of [ 96-69-5 ]

CAS No. :96-69-5 MDL No. :MFCD00026287
Formula : C22H30O2S Boiling Point : -
Linear Structure Formula :- InChI Key :HXIQYSLFEXIOAV-UHFFFAOYSA-N
M.W : 358.54 Pubchem ID :7308
Synonyms :

Calculated chemistry of [ 96-69-5 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.45
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 109.53
TPSA : 65.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.99
Log Po/w (XLOGP3) : 7.35
Log Po/w (WLOGP) : 6.46
Log Po/w (MLOGP) : 5.37
Log Po/w (SILICOS-IT) : 6.31
Consensus Log Po/w : 5.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.78
Solubility : 0.0000589 mg/ml ; 0.000000164 mol/l
Class : Poorly soluble
Log S (Ali) : -8.56
Solubility : 0.000000989 mg/ml ; 0.0000000028 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.03
Solubility : 0.0000338 mg/ml ; 0.0000000944 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.92

Safety of [ 96-69-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 96-69-5 ]

* 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.

  • Upstream synthesis route of [ 96-69-5 ]
  • Downstream synthetic route of [ 96-69-5 ]

[ 96-69-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 88-60-8 ]
  • [ 96-69-5 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 3608
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 96-69-5 ]

Aryls

Chemical Structure| 1122660-25-6

[ 1122660-25-6 ]

4-(5-(3-Hydroxyphenyl)thiophen-2-yl)-2-methylphenol

Similarity: 0.79

Chemical Structure| 6317-56-2

[ 6317-56-2 ]

(4-(Phenylthio)phenyl)methanol

Similarity: 0.75

Chemical Structure| 63675-74-1

[ 63675-74-1 ]

6-Methoxy-2-(4-methoxyphenyl)-1-benzothiophene

Similarity: 0.71

Chemical Structure| 67868-84-2

[ 67868-84-2 ]

2-Hydroxy-5-(methylthio)benzaldehyde

Similarity: 0.71

Chemical Structure| 1261976-11-7

[ 1261976-11-7 ]

5-(4-Hydroxy-3-methylphenyl)thiophene-2-carbaldehyde

Similarity: 0.69

Sulfides

Chemical Structure| 6317-56-2

[ 6317-56-2 ]

(4-(Phenylthio)phenyl)methanol

Similarity: 0.75

Chemical Structure| 1073-72-9

[ 1073-72-9 ]

4-(Methylthio)phenol

Similarity: 0.65

Chemical Structure| 16188-55-9

[ 16188-55-9 ]

4-(Methylthio)phenylacetic acid

Similarity: 0.60

Chemical Structure| 831-91-4

[ 831-91-4 ]

Benzyl(phenyl)sulfane

Similarity: 0.59

Chemical Structure| 825-99-0

[ 825-99-0 ]

3-(Methylthio)benzoic acid

Similarity: 0.58