2,3-Dihydro-5-methyl-3-thiophenethiol Rubbery Meaty 56079-02-8 56079-02-8 Meaty Rubbery Common Name :2,3-Dihydro-5-methyl-3-thiophenethiol IUPAC Name :5-methyl-2,3-dihydrothiophene-3-thiol Molecular Formula :C11H24OS SMILES :CC1=CC(CS1)S Inchi :1S/C5H8S2/c1-4-2-5(6)3-7-4/h2,5-6H,3H2,1H3 Inchi Key :XMTPGJJWJZMORB-UHFFFAOYSA-N Cas No :56079-02-8
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 204.37 Mass (g/mol) 132.007 Molar Refractivity 64.08 Net Charge HBD 1 HBA 1 Rt Bonds 8 Rings 1 TPSA 59.03 Hetero Atoms 2 Heavy Atoms 13 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 220.00 to 221.00 Vapor Pressure (mmHg@25.00 °C) 0.164 Vapor Density (Air =1) Fraction Csp3 1.00 LogP 1.935 iLOGP 3.05 XLOGP3 4.09 WLOGP 3.42 MLOGP 3.13 ESOL Log S -3.16 ESOL Solubility (mg/ml) 0.143 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -5.04 Ali Solubility (mg/ml) 0 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -3.13 Silicos-IT Solubility (mg/ml) 0.15 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) -4.64 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.567 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.322 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
