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3-(Ethylthio)-1-butanol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-(Ethylthio)-1-butanol
IUPAC Name: 3-ethylsulfanylbutan-1-ol
Molecular Formula: C40H56O2
SMILES: CCSC(C)CCO
Inchi: 1S/C6H14OS/c1-3-8-6(2)4-5-7/h6-7H,3-5H2,1-2H3
Inchi Key: RNFXBUGJWZOUJT-UHFFFAOYSA-N
Cas No: 117013-33-9

Functional Group

Alcohols
Sulfides

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 4
Veber Violations 0
Egan Violations 1
Muegge Violations 1

Cross References

PubChem: 23039305
Zinc: ZINC83812291 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 568.87
Mass (g/mol) 134.077
Molar Refractivity 184.94
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings
TPSA 34.14
Hetero Atoms 2
Heavy Atoms 42
Aromatic Heavy Atoms 12
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 154.00 to 155.00
Vapor Pressure (mmHg@25.00 °C) 0.173
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 1.51
iLOGP 8.29
XLOGP3 11.04
WLOGP 11.23
MLOGP 6.96
ESOL Log S -10.20
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Insoluble
Ali Log S -11.72
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Insoluble
Silicos-IT LogSw -2.48
Silicos-IT Solubility (mg/ml) 1.9
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -1.93
Bioavailability Score 0.17
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.549
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 2.013
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