Methylthiomethylmercaptan
| Evidences: |
|
19261596
Saito H, Chi Q, Zhuang H, Matsunami H, Mainland JD. Odor coding by a Mammalian receptor repertoire. Sci Signal. 2009 Mar 3;2(60):ra9. doi: 10.1126/scisignal.2000016.
|
|
21700676
Liu X, Su X, Wang F, Huang Z, Wang Q, Li Z, Zhang R, Wu L, Pan Y, Chen Y, Zhuang H, Chen G, Shi T, Zhang J. ODORactor: a web server for deciphering olfactory coding. Bioinformatics. 2011 Aug 15;27(16):2302-3. doi: 10.1093/bioinformatics/btr385.
|
|
| Common Name: |
Methylthiomethylmercaptan |
| IUPAC Name: |
methylsulfanylmethanethiol |
| Molecular Formula: |
C2H6S2 |
| SMILES: |
CSCS |
| Inchi: |
1S/C2H6S2/c1-4-2-3/h3H,2H2,1H3 |
| Inchi Key: |
IXBUFAUQDFHNGI-UHFFFAOYSA-N |
| Cas No: |
29414-47-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
94.20 |
| Mass (g/mol) |
93.991 |
| Molar Refractivity |
27.25 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
1 |
| Rings |
|
| TPSA |
64.10 |
| Hetero Atoms |
2 |
| Heavy Atoms |
4 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
124.00 to 125.00 |
| Vapor Pressure (mmHg@25.00 °C) |
15.146 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
1.237 |
| iLOGP |
1.37 |
| XLOGP3 |
1.26 |
| WLOGP |
1.24 |
| MLOGP |
0.84 |
| ESOL Log S |
-1.15 |
| ESOL Solubility (mg/ml) |
6.64 |
| ESOL Solubility (mol/l) |
0.071 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.20 |
| Ali Solubility (mg/ml) |
0.59 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-0.80 |
| Silicos-IT Solubility (mg/ml) |
14.8 |
| Silicos-IT Solubility (mol/l) |
0.16 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.98 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.707 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.094 |
| 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 |
