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3-(Methylthio)-1-hexanol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-(Methylthio)-1-hexanol
IUPAC Name: 3-methylsulfanylhexan-1-ol
Molecular Formula: C7H16OS
SMILES: CCCC(CCO)SC
Inchi: 1S/C7H16OS/c1-3-4-7(9-2)5-6-8/h7-8H,3-6H2,1-2H3
Inchi Key: JSASXSHMJYRPCM-UHFFFAOYSA-N
Cas No: 51755-66-9

Functional Group

Alcohols
Sulfides

Drug Likeness

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

Cross References

PubChem: 65413
Zinc: ZINC409332
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 148.27
Mass (g/mol) 148.092
Molar Refractivity 44.52
Net Charge
HBD 1
HBA 1
Rt Bonds 5
Rings
TPSA 45.53
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 140.00 to 145.00
Vapor Pressure (mmHg@25.00 °C) 0.841
Vapor Density (Air =1) 5.1
Fraction Csp3 1.00
LogP 1.9
iLOGP 2.15
XLOGP3 1.87
WLOGP 1.90
MLOGP 1.89
ESOL Log S -1.61
ESOL Solubility (mg/ml) 3.66
ESOL Solubility (mol/l) 0.025
ESOL Class: esol_class Very soluble
Ali Log S -2.45
Ali Solubility (mg/ml) 0.53
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.84
Silicos-IT Solubility (mg/ml) 2.16
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.88
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.568
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.664
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