1-Isothiocyanato-6-(methylthio)hexane
| Common Name: |
1-Isothiocyanato-6-(methylthio)hexane |
| IUPAC Name: |
1-isothiocyanato-6-methylsulfanylhexane |
| Molecular Formula: |
C8H15NS2 |
| SMILES: |
CSCCCCCCN=C=S |
| Inchi: |
1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3 |
| Inchi Key: |
YIBXPFAXPUDDTK-UHFFFAOYSA-N |
| Cas No: |
4430-39-1 |
| N-Compounds |
| S-compounds |
| Thiols |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
189.34 |
| Mass (g/mol) |
189.065 |
| Molar Refractivity |
57.32 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
7 |
| Rings |
|
| TPSA |
69.75 |
| Hetero Atoms |
3 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
284.00 to 285.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.005 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.88 |
| LogP |
3.013 |
| iLOGP |
2.97 |
| XLOGP3 |
3.68 |
| WLOGP |
3.01 |
| MLOGP |
3.55 |
| ESOL Log S |
-2.87 |
| ESOL Solubility (mg/ml) |
0.255 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.83 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.00 |
| Silicos-IT Solubility (mg/ml) |
0.19 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.84 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.907 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.429 |
| 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 |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
1 |
