2,3-Dihydro-5-methyl-3-thiophenethiol
| Common Name: |
2,3-Dihydro-5-methyl-3-thiophenethiol |
| IUPAC Name: |
5-methyl-2,3-dihydrothiophene-3-thiol |
| Molecular Formula: |
C11H24OS |
| SMILES: |
CC1=CC(CS1)S |
| Inchi: |
1S/C5H8S2/c1-4-2-5(6)3-7-4/h2,5-6H,3H2,1H3 |
| Inchi Key: |
XMTPGJJWJZMORB-UHFFFAOYSA-N |
| Cas No: |
56079-02-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
204.37 |
| Mass (g/mol) |
132.007 |
| Molar Refractivity |
64.08 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
8 |
| Rings |
1 |
| TPSA |
59.03 |
| Hetero Atoms |
2 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
220.00 to 221.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.164 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
1.935 |
| iLOGP |
3.05 |
| XLOGP3 |
4.09 |
| WLOGP |
3.42 |
| MLOGP |
3.13 |
| ESOL Log S |
-3.16 |
| ESOL Solubility (mg/ml) |
0.143 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-5.04 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.13 |
| Silicos-IT Solubility (mg/ml) |
0.15 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.64 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.567 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.322 |
| Carcinogenicity (Binary) |
0 |
| 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 |
