3-Mercapto-3-methylbutanal
| Common Name: |
3-Mercapto-3-methylbutanal |
| IUPAC Name: |
3-methyl-3-sulfanylbutanal |
| Molecular Formula: |
C6H12OS |
| SMILES: |
CC(C)(CC=O)S |
| Inchi: |
1S/C5H10OS/c1-5(2,7)3-4-6/h4,7H,3H2,1-2H3 |
| Inchi Key: |
WHGAWTZRCJEVHB-UHFFFAOYSA-N |
| Cas No: |
308805-43-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
132.22 |
| Mass (g/mol) |
118.045 |
| Molar Refractivity |
39.09 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
4 |
| Rings |
|
| TPSA |
55.87 |
| Hetero Atoms |
2 |
| Heavy Atoms |
8 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
159.00 to 161.00 |
| Vapor Pressure (mmHg@25.00 °C) |
2.264 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.83 |
| LogP |
1.284 |
| iLOGP |
1.63 |
| XLOGP3 |
1.27 |
| WLOGP |
1.67 |
| MLOGP |
1.39 |
| ESOL Log S |
-1.20 |
| ESOL Solubility (mg/ml) |
8.42 |
| ESOL Solubility (mol/l) |
0.064 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.04 |
| Ali Solubility (mg/ml) |
1.2 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.55 |
| Silicos-IT Solubility (mg/ml) |
3.69 |
| Silicos-IT Solubility (mol/l) |
0.03 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.20 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.503 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.392 |
| 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 |
