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S-Methyl thiobenzoat

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high

General Information

Common Name: S-Methyl thiobenzoat
IUPAC Name: S-methyl benzenecarbothioate
Molecular Formula: C8H8OS
SMILES: CSC(=O)C1=CC=CC=C1
Inchi: 1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
Inchi Key: RQVWTMCUTHKGCM-UHFFFAOYSA-N
Cas No: 5925-68-8

Functional Group

Esters
Thioesters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 80024
Zinc: ZINC401997
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.21
Mass (g/mol) 152.03
Molar Refractivity 44.23
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 42.37
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 121.00 to 122.00 @ 22.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.137
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 2.19
iLOGP 2.05
XLOGP3 2.31
WLOGP 2.19
MLOGP 2.05
ESOL Log S -2.55
ESOL Solubility (mg/ml) 0.428
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.84
Ali Solubility (mg/ml) 0.22
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.83
Silicos-IT Solubility (mg/ml) 0.23
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.59
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.664
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.127
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