Ethanethioic acid, S-(2,5-dimethyl-3-furanyl) ester
| Common Name: |
Ethanethioic acid, S-(2,5-dimethyl-3-furanyl) ester |
| IUPAC Name: |
S-(2,5-dimethylfuran-3-yl) ethanethioate |
| Molecular Formula: |
C8H10O2S |
| SMILES: |
CC1=CC(=C(O1)C)SC(=O)C |
| Inchi: |
1S/C8H10O2S/c1-5-4-8(6(2)10-5)11-7(3)9/h4H,1-3H3 |
| Inchi Key: |
LULNJORVPBVGRB-UHFFFAOYSA-N |
| Cas No: |
55764-22-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
170.23 |
| Mass (g/mol) |
170.04 |
| Molar Refractivity |
45.37 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
55.51 |
| Hetero Atoms |
3 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
230.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.072 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.38 |
| LogP |
2.535 |
| iLOGP |
2.30 |
| XLOGP3 |
2.08 |
| WLOGP |
2.54 |
| MLOGP |
0.77 |
| ESOL Log S |
-2.41 |
| ESOL Solubility (mg/ml) |
0.662 |
| ESOL Solubility (mol/l) |
0.004 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.88 |
| Ali Solubility (mg/ml) |
0.23 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.83 |
| Silicos-IT Solubility (mg/ml) |
0.25 |
| 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) |
-5.86 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.612 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.74 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| 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 |
