3-(Methylthio)propionaldehyde
| Common Name: |
3-(Methylthio)propionaldehyde |
| IUPAC Name: |
3-methylsulfanylpropanal |
| Molecular Formula: |
C4H8OS |
| SMILES: |
CSCCC=O |
| Inchi: |
1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3 |
| Inchi Key: |
CLUWOWRTHNNBBU-UHFFFAOYSA-N |
| Cas No: |
3268-49-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
104.17 |
| Mass (g/mol) |
104.03 |
| Molar Refractivity |
29.13 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
3 |
| Rings |
|
| TPSA |
42.37 |
| Hetero Atoms |
2 |
| Heavy Atoms |
6 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
-75 |
| Boiling Point (°C@760.00mm Hg) |
165.00 to 166.00 |
| Vapor Pressure (mmHg@25.00 °C) |
1.641 |
| Vapor Density (Air =1) |
3.5 |
| Fraction Csp3 |
0.75 |
| LogP |
0.938 |
| iLOGP |
1.10 |
| XLOGP3 |
0.31 |
| WLOGP |
0.94 |
| MLOGP |
0.60 |
| ESOL Log S |
-0.48 |
| ESOL Solubility (mg/ml) |
34.2 |
| ESOL Solubility (mol/l) |
0.329 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.76 |
| Ali Solubility (mg/ml) |
18 |
| Ali Solubility (mol/l) |
0.17 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.06 |
| Silicos-IT Solubility (mg/ml) |
8.99 |
| Silicos-IT Solubility (mol/l) |
0.09 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.72 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.844 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.53 |
| 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 |
