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Benzyl methyl sulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Benzyl methyl sulfide
IUPAC Name: methylsulfanylmethylbenzene
Molecular Formula: C8H10S
SMILES: CSCC1=CC=CC=C1
Inchi: 1S/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Inchi Key: OFQPKKGMNWASPN-UHFFFAOYSA-N
Cas No: 766-92-7

Functional Group

Sulfides

Drug Likeness

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

Cross References

PubChem: 13016
Zinc: ZINC1674080
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 138.23
Mass (g/mol) 138.05
Molar Refractivity 43.81
Net Charge
HBD
HBA 0
Rt Bonds 2
Rings 1
TPSA 25.30
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) -30
Boiling Point (°C@760.00mm Hg) 196.00 to 198.00
Vapor Pressure (mmHg@25.00 °C) 0.507
Vapor Density (Air =1) 4.7
Fraction Csp3 0.25
LogP 2.55
iLOGP 2.05
XLOGP3 1.94
WLOGP 2.40
MLOGP 2.94
ESOL Log S -2.28
ESOL Solubility (mg/ml) 0.725
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.10
Ali Solubility (mg/ml) 1.11
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.27
Silicos-IT Solubility (mg/ml) 0.07
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) -5.77
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.667
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.866
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