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Benzenethiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Benzenethiol
IUPAC Name: benzenethiol
Molecular Formula: C6H6S
SMILES: C1=CC=C(C=C1)S
Inchi: 1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H
Inchi Key: RMVRSNDYEFQCLF-UHFFFAOYSA-N
Cas No: 108-98-5

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: 7969
Zinc: ZINC1867127
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 110.18
Mass (g/mol) 110.019
Molar Refractivity 33.69
Net Charge -1
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 6
Melting Point (°C) -15
Boiling Point (°C@760.00mm Hg) 169.00 
Vapor Pressure (mmHg@25.00 °C) 2.073
Vapor Density (Air =1) 3.8
Fraction Csp3 0.00
LogP 1.975
iLOGP 1.73
XLOGP3 2.52
WLOGP 1.98
MLOGP 2.52
ESOL Log S -2.74
ESOL Solubility (mg/ml) 0.198
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.98
Ali Solubility (mg/ml) 0.12
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.44
Silicos-IT Solubility (mg/ml) 0.4
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) -5.18
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.46
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.311
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