1-(Methylthio)ethanethiol
| Common Name: |
1-(Methylthio)ethanethiol |
| IUPAC Name: |
1-methylsulfanylethanethiol |
| Molecular Formula: |
C5H8OS |
| SMILES: |
CC(S)SC |
| Inchi: |
1S/C3H8S2/c1-3(4)5-2/h3-4H,1-2H3 |
| Inchi Key: |
GHIADNFHCKUPJL-UHFFFAOYSA-N |
| Cas No: |
31331-53-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
116.18 |
| Mass (g/mol) |
108.007 |
| Molar Refractivity |
32.58 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
|
| TPSA |
48.03 |
| Hetero Atoms |
2 |
| Heavy Atoms |
7 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
131.00 to 132.00 |
| Vapor Pressure (mmHg@25.00 °C) |
10.66 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.60 |
| LogP |
1.625 |
| iLOGP |
1.91 |
| XLOGP3 |
1.04 |
| WLOGP |
1.57 |
| MLOGP |
0.62 |
| ESOL Log S |
-1.22 |
| ESOL Solubility (mg/ml) |
7.07 |
| ESOL Solubility (mol/l) |
0.061 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.64 |
| Ali Solubility (mg/ml) |
2.67 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.14 |
| Silicos-IT Solubility (mg/ml) |
8.36 |
| Silicos-IT Solubility (mol/l) |
0.07 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.27 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.575 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.493 |
| Carcinogenicity (Binary) |
1 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
