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2-Methylbenzenethiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high
Threshold: 1.0X10-4 mg/l

General Information

Common Name: 2-Methylbenzenethiol
IUPAC Name: 2-methylbenzenethiol
Molecular Formula: C7H8S
SMILES: CC1=CC=CC=C1S
Inchi: 1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
Inchi Key: LXUNZSDDXMPKLP-UHFFFAOYSA-N
Cas No: 137-06-4

Functional Group

Thiols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 8712
Zinc: ZINC21303045
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 124.20
Mass (g/mol) 124.035
Molar Refractivity 38.66
Net Charge -1
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C) 10.00 to 13.00
Boiling Point (°C@760.00mm Hg) 194.00 to 196.00
Vapor Pressure (mmHg@25.00 °C) 0.601
Vapor Density (Air =1)
Fraction Csp3 0.14
LogP 2.284
iLOGP 1.97
XLOGP3 2.15
WLOGP 2.28
MLOGP 2.88
ESOL Log S -2.52
ESOL Solubility (mg/ml) 0.375
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.60
Ali Solubility (mg/ml) 0.31
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.85
Silicos-IT Solubility (mg/ml) 0.18
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) -5.53
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.858
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.236
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