OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Benzyl mercaptan

Odors

Receptor Interaction

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

Odor Profile

Strength: high
Threshold:  2.6 ppb

General Information

Common Name: Benzyl mercaptan
IUPAC Name: phenylmethanethiol
Molecular Formula: C7H8S
SMILES: C1=CC=C(C=C1)CS
Inchi: 1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
Inchi Key: UENWRTRMUIOCKN-UHFFFAOYSA-N
Cas No: 100-53-8

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: 7509
Zinc: ZINC3873647
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 124.20
Mass (g/mol) 124.035
Molar Refractivity 39.34
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings 1
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C) -30
Boiling Point (°C@760.00mm Hg) 194.00 to 195.00
Vapor Pressure (mmHg@25.00 °C) 0.591
Vapor Density (Air =1) 4.1
Fraction Csp3 0.14
LogP 2.116
iLOGP 1.79
XLOGP3 2.45
WLOGP 1.96
MLOGP 2.61
ESOL Log S -2.64
ESOL Solubility (mg/ml) 0.283
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.91
Ali Solubility (mg/ml) 0.15
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.87
Silicos-IT Solubility (mg/ml) 0.17
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) -5.32
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.567
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.751
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