2,4,6-Trimethyl-1,3,5-trithiane
| Common Name: |
2,4,6-Trimethyl-1,3,5-trithiane |
| IUPAC Name: |
2,4,6-trimethyl-1,3,5-trithiane |
| Molecular Formula: |
C6H12S3 |
| SMILES: |
CC1SC(SC(S1)C)C |
| Inchi: |
1S/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3 |
| Inchi Key: |
XQVYLDFSPBXACS-UHFFFAOYSA-N |
| Cas No: |
23769-39-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
180.35 |
| Mass (g/mol) |
180.01 |
| Molar Refractivity |
51.62 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
75.90 |
| Hetero Atoms |
3 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
100.00 to 102.00 |
| Boiling Point (°C@760.00mm Hg) |
245.00 to 247.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.04 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
3.238 |
| iLOGP |
2.23 |
| XLOGP3 |
3.54 |
| WLOGP |
3.24 |
| MLOGP |
2.21 |
| ESOL Log S |
-3.19 |
| ESOL Solubility (mg/ml) |
0.117 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.82 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-1.51 |
| Silicos-IT Solubility (mg/ml) |
5.56 |
| 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) |
-4.89 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.552 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.853 |
| 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 |
