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Benzyl methyl disulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Benzyl methyl disulfide
IUPAC Name: (methyldisulfanyl)methylbenzene
Molecular Formula: C8H10S2
SMILES: CSSCC1=CC=CC=C1
Inchi: 1S/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Inchi Key: NWYGPVZOBBHKLI-UHFFFAOYSA-N
Cas No: 699-10-5

Functional Group

Sulfides

Drug Likeness

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

Cross References

PubChem: 12779
Zinc: ZINC1646881
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 170.29
Mass (g/mol) 170.022
Molar Refractivity 51.40
Net Charge
HBD
HBA 0
Rt Bonds 3
Rings 1
TPSA 50.60
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 61.00 to 62.00
Boiling Point (°C@760.00mm Hg) 195.00 to 197.00
Vapor Pressure (mmHg@25.00 °C) 0.008
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 3.198
iLOGP 2.26
XLOGP3 2.40
WLOGP 3.05
MLOGP 2.94
ESOL Log S -2.65
ESOL Solubility (mg/ml) 0.378
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.10
Ali Solubility (mg/ml) 0.13
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.40
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) -5.63
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.609
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.811
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