1-Butene, 1-(methylthio)-, (E)-
| Common Name: |
1-Butene, 1-(methylthio)-, (E)- |
| IUPAC Name: |
(E)-1-methylsulfanylbut-1-ene |
| Molecular Formula: |
C5H10S |
| SMILES: |
CCC=CSC |
| Inchi: |
1S/C5H10S/c1-3-4-5-6-2/h4-5H,3H2,1-2H3/b5-4+ |
| Inchi Key: |
QOKMHYUWJKXWOV-SNAWJCMRSA-N |
| Cas No: |
32951-19-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
102.20 |
| Mass (g/mol) |
102.05 |
| Molar Refractivity |
33.27 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
2 |
| Rings |
|
| TPSA |
25.30 |
| Hetero Atoms |
1 |
| Heavy Atoms |
6 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
123.00 to 125.00 |
| Vapor Pressure (mmHg@25.00 °C) |
13.088 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.60 |
| LogP |
3.652 |
| iLOGP |
2.12 |
| XLOGP3 |
2.03 |
| WLOGP |
2.27 |
| MLOGP |
2.08 |
| ESOL Log S |
-1.62 |
| ESOL Solubility (mg/ml) |
2.45 |
| ESOL Solubility (mol/l) |
0.024 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.19 |
| Ali Solubility (mg/ml) |
0.66 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.18 |
| Silicos-IT Solubility (mg/ml) |
6.69 |
| 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) |
-5.48 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.412 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.107 |
| 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 |
