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Methyl octyl sulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Methyl octyl sulfide
IUPAC Name: 1-methylsulfanyloctane
Molecular Formula: C9H20S
SMILES: CCCCCCCCSC
Inchi: 1S/C9H20S/c1-3-4-5-6-7-8-9-10-2/h3-9H2,1-2H3
Inchi Key: AHCJTMBRROLNHV-UHFFFAOYSA-N
Cas No: 3698-95-1

Functional Group

Sulfides

Drug Likeness

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

Cross References

PubChem: 77289
Zinc: ZINC2168407
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 160.32
Mass (g/mol) 160.129
Molar Refractivity 52.97
Net Charge
HBD
HBA 0
Rt Bonds 7
Rings
TPSA 25.30
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 217.00 to 219.00
Vapor Pressure (mmHg@25.00 °C) 0.194
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 3.71
iLOGP 3.00
XLOGP3 4.78
WLOGP 3.71
MLOGP 3.61
ESOL Log S -3.38
ESOL Solubility (mg/ml) 0.066
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.04
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.59
Silicos-IT Solubility (mg/ml) 0.04
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) -3.88
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.977
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.296
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