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[ CAS No. 2580-77-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2580-77-0
Chemical Structure| 2580-77-0
Chemical Structure| 2580-77-0
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Product Details of [ 2580-77-0 ]

CAS No. :2580-77-0 MDL No. :MFCD00002907
Formula : C4H10O4S Boiling Point : -
Linear Structure Formula :- InChI Key :QQLILYBIARWEIF-UHFFFAOYSA-N
M.W : 154.18 Pubchem ID :92933
Synonyms :

Calculated chemistry of [ 2580-77-0 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 32.63
TPSA : 82.98 Ų

Pharmacokinetics

GI absorption : High
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) : -8.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.63
Log Po/w (XLOGP3) : -1.77
Log Po/w (WLOGP) : -0.53
Log Po/w (MLOGP) : -1.35
Log Po/w (SILICOS-IT) : -0.73
Consensus Log Po/w : -0.75

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.58
Solubility : 590.0 mg/ml ; 3.83 mol/l
Class : Highly soluble
Log S (Ali) : 0.54
Solubility : 538.0 mg/ml ; 3.49 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.26
Solubility : 84.9 mg/ml ; 0.551 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.46

Safety of [ 2580-77-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2580-77-0 ]

* 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.

  • Upstream synthesis route of [ 2580-77-0 ]
  • Downstream synthetic route of [ 2580-77-0 ]

[ 2580-77-0 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 111-48-8 ]
  • [ 2580-77-0 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 10, p. 3586 - 3589
[2] Journal of Organic Chemistry, 1947, vol. 12, p. 243
[3] Journal of the Chemical Society, 1949, p. 2433,2440
[4] Journal of Organic Chemistry, 1947, vol. 12, p. 243
[5] Journal of the American Chemical Society, 1946, vol. 68, p. 973,974, 976, 2671[6] Journal of the American Chemical Society, 1947, vol. 69, p. 644,2310
[7] Journal fuer Praktische Chemie (Leipzig), 1930, vol. <2>127, p. 85
[8] Journal of Organic Chemistry, 1947, vol. 12, p. 243
[9] Journal of the Chemical Society, 1949, p. 2433,2440
[10] Journal of Organic Chemistry, 1947, vol. 12, p. 243
[11] Journal of the American Chemical Society, 1946, vol. 68, p. 973,974, 976, 2671[12] Journal of the American Chemical Society, 1947, vol. 69, p. 644,2310
  • 2
  • [ 3085-45-8 ]
  • [ 2580-77-0 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1992, vol. 71, # 1-4, p. 31 - 48
[2] Journal of Organic Chemistry, 1947, vol. 12, p. 243
[3] Journal of the Chemical Society, 1949, p. 2433,2440
[4] Journal of Organic Chemistry, 1947, vol. 12, p. 243
[5] Journal of the American Chemical Society, 1946, vol. 68, p. 973,974, 976, 2671[6] Journal of the American Chemical Society, 1947, vol. 69, p. 644,2310
[7] Journal of the Chemical Society, 1949, p. 2433,2440
[8] Journal of Organic Chemistry, 1947, vol. 12, p. 243
[9] Journal of the American Chemical Society, 1946, vol. 68, p. 973,974, 976, 2671[10] Journal of the American Chemical Society, 1947, vol. 69, p. 644,2310
[11] Journal fuer Praktische Chemie (Leipzig), 1930, vol. <2>127, p. 85
[12] Journal of Organic Chemistry, 1947, vol. 12, p. 243
[13] Chemistry Letters, 1997, # 4, p. 387 - 388
  • 3
  • [ 111-48-8 ]
  • [ 2580-77-0 ]
  • [ 87220-53-9 ]
Reference: [1] Chemistry Letters, 1983, p. 1097 - 1100
  • 4
  • [ 111-48-8 ]
  • [ 3085-45-8 ]
  • [ 2580-77-0 ]
Reference: [1] Journal of the American Chemical Society, 2009, vol. 131, # 28, p. 9746 - 9755
  • 5
  • [ 471-03-4 ]
  • [ 2580-77-0 ]
Reference: [1] Journal of the Chemical Society, 1923, vol. 123, p. 1740
[2] Journal of the American Chemical Society, 1920, vol. 42, p. 1219,1220
  • 6
  • [ 77-77-0 ]
  • [ 2580-77-0 ]
  • [ 4271-48-1 ]
Reference: [1] Catalysis Science and Technology, 2015, vol. 5, # 12, p. 5091 - 5094
  • 7
  • [ 471-03-4 ]
  • [ 107-61-9 ]
  • [ 2580-77-0 ]
Reference: [1] Journal of the Chemical Society, 1949, p. 2433,2440
  • 8
  • [ 111-48-8 ]
  • [ 7722-84-1 ]
  • [ 64-19-7 ]
  • [ 2580-77-0 ]
Reference: [1] Journal of the Chemical Society, 1949, p. 2433,2440
[2] Journal of Organic Chemistry, 1947, vol. 12, p. 243
[3] Journal of the American Chemical Society, 1946, vol. 68, p. 973,974, 976, 2671[4] Journal of the American Chemical Society, 1947, vol. 69, p. 644,2310
  • 9
  • [ 111-48-8 ]
  • [ 7722-84-1 ]
  • [ 67-64-1 ]
  • [ 2580-77-0 ]
Reference: [1] Journal of the Chemical Society, 1949, p. 2433,2440
[2] Journal of Organic Chemistry, 1947, vol. 12, p. 243
[3] Journal of the American Chemical Society, 1946, vol. 68, p. 973,974, 976, 2671[4] Journal of the American Chemical Society, 1947, vol. 69, p. 644,2310
  • 10
  • [ 93-59-4 ]
  • [ 111-48-8 ]
  • [ 64-17-5 ]
  • [ 67-66-3 ]
  • [ 2580-77-0 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1930, vol. <2>127, p. 85
[2] Journal of Organic Chemistry, 1947, vol. 12, p. 243
  • 11
  • [ 111-48-8 ]
  • [ 7732-18-5 ]
  • [ 10028-15-6 ]
  • [ 2580-77-0 ]
Reference: [1] Journal of Organic Chemistry, 1947, vol. 12, p. 243
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