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S-Methyl hexanethioate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: S-Methyl hexanethioate
IUPAC Name: S-methyl hexanethioate
Molecular Formula: C7H14OS
SMILES: CCCCCC(=O)SC
Inchi: 1S/C7H14OS/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
Inchi Key: AKGAHYLJHAOPKQ-UHFFFAOYSA-N
Cas No: 2432-77-1

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 75515
Zinc: ZINC1841229
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 146.25
Mass (g/mol) 146.077
Molar Refractivity 43.55
Net Charge
HBD
HBA 1
Rt Bonds 5
Rings
TPSA 42.37
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 187.00 to 188.00
Vapor Pressure (mmHg@25.00 °C) 0.638
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP 2.456
iLOGP 2.45
XLOGP3 2.57
WLOGP 2.46
MLOGP 1.74
ESOL Log S -2.04
ESOL Solubility (mg/ml) 1.35
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -3.11
Ali Solubility (mg/ml) 0.11
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.31
Silicos-IT Solubility (mg/ml) 0.72
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) -5.37
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.615
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.192
Carcinogenicity (Binary) 0
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