S-Sec-Butyl 3-methylbut-2-enethioate
| Common Name: |
S-Sec-Butyl 3-methylbut-2-enethioate |
| IUPAC Name: |
S-butan-2-yl 3-methylbut-2-enethioate |
| Molecular Formula: |
C9H16OS |
| SMILES: |
CCC(C)SC(=O)C=C(C)C |
| Inchi: |
1S/C9H16OS/c1-5-8(4)11-9(10)6-7(2)3/h6,8H,5H2,1-4H3 |
| Inchi Key: |
GGGWOXLORXHXFZ-UHFFFAOYSA-N |
| Cas No: |
34322-09-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
172.29 |
| Mass (g/mol) |
172.092 |
| Molar Refractivity |
52.69 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
4 |
| Rings |
|
| TPSA |
42.37 |
| Hetero Atoms |
2 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
185.00 to 187.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.022 |
| Vapor Density (Air =1) |
5.9 |
| Fraction Csp3 |
0.67 |
| LogP |
3.011 |
| iLOGP |
2.86 |
| XLOGP3 |
3.43 |
| WLOGP |
3.01 |
| MLOGP |
2.28 |
| ESOL Log S |
-2.81 |
| ESOL Solubility (mg/ml) |
0.27 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.00 |
| Ali Solubility (mg/ml) |
0.02 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.03 |
| Silicos-IT Solubility (mg/ml) |
1.62 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.92 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.776 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.234 |
| 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 |
