3-(Methylthio)propyl isothiocyanate
| Common Name: |
3-(Methylthio)propyl isothiocyanate |
| IUPAC Name: |
1-isothiocyanato-3-methylsulfanylpropane |
| Molecular Formula: |
C5H9NS2 |
| SMILES: |
CSCCCN=C=S |
| Inchi: |
1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3 |
| Inchi Key: |
LDKSCZJUIURGMW-UHFFFAOYSA-N |
| Cas No: |
505-79-3 |
| Isothiocyanates |
| N-Compounds |
| S-compounds |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
147.26 |
| Mass (g/mol) |
147.018 |
| Molar Refractivity |
42.90 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
4 |
| Rings |
|
| TPSA |
69.75 |
| Hetero Atoms |
3 |
| Heavy Atoms |
8 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
254.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.045 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.80 |
| LogP |
1.842 |
| iLOGP |
2.24 |
| XLOGP3 |
2.60 |
| WLOGP |
1.84 |
| MLOGP |
2.48 |
| ESOL Log S |
-2.13 |
| ESOL Solubility (mg/ml) |
1.1 |
| ESOL Solubility (mol/l) |
0.007 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.71 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.77 |
| Silicos-IT Solubility (mg/ml) |
2.51 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.35 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.787 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.403 |
| 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 |
