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2-Methoxybenzenethiol

Odors

Receptor Interaction

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

Odor Profile

Strength: very high

General Information

Common Name: 2-Methoxybenzenethiol
IUPAC Name: 2-methoxybenzenethiol
Molecular Formula: C9H8N2
SMILES: COC1=CC=CC=C1S
Inchi: 1S/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3
Inchi Key: DSCJETUEDFKYGN-UHFFFAOYSA-N
Cas No: 7217-59-6

Functional Group

Ethers
Phenol
Sulfides

Drug Likeness

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

Cross References

PubChem: 23642
Zinc: ZINC19735100
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 144.17
Mass (g/mol) 140.03
Molar Refractivity 44.50
Net Charge -1
HBD
HBA 2
Rt Bonds 0
Rings 1
TPSA 25.78
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 10
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 227.00 
Vapor Pressure (mmHg@25.00 °C) 0.077
Vapor Density (Air =1)
Fraction Csp3 0.11
LogP 1.984
iLOGP 1.81
XLOGP3 1.61
WLOGP 1.94
MLOGP 1.19
ESOL Log S -2.42
ESOL Solubility (mg/ml) 0.547
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -1.76
Ali Solubility (mg/ml) 2.49
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -3.69
Silicos-IT Solubility (mg/ml) 0.03
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) -6.04
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.797
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.053
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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