2-Methyltetrahydrofuran-3-thiol
| Common Name: |
2-Methyltetrahydrofuran-3-thiol |
| IUPAC Name: |
2-methyloxolane-3-thiol |
| Molecular Formula: |
C5H10OS |
| SMILES: |
CC1C(CCO1)S |
| Inchi: |
1S/C5H10OS/c1-4-5(7)2-3-6-4/h4-5,7H,2-3H2,1H3 |
| Inchi Key: |
DBPHPBLAKVZXOY-UHFFFAOYSA-N |
| Cas No: |
57124-87-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
118.20 |
| Mass (g/mol) |
118.045 |
| Molar Refractivity |
33.05 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
48.03 |
| Hetero Atoms |
2 |
| Heavy Atoms |
7 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
163.00 to 168.00 |
| Vapor Pressure (mmHg@25.00 °C) |
3.005 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
1.094 |
| iLOGP |
1.78 |
| XLOGP3 |
1.00 |
| WLOGP |
1.09 |
| MLOGP |
0.76 |
| ESOL Log S |
-1.20 |
| ESOL Solubility (mg/ml) |
7.41 |
| ESOL Solubility (mol/l) |
0.063 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.60 |
| Ali Solubility (mg/ml) |
2.99 |
| Ali Solubility (mol/l) |
0.03 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.71 |
| Silicos-IT Solubility (mg/ml) |
22.8 |
| Silicos-IT Solubility (mol/l) |
0.19 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.31 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.745 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.836 |
| 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 |
