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2-Ethyl-1-hexanethiol

Odors

Receptor Interaction

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

General Information

Common Name: 2-Ethyl-1-hexanethiol
IUPAC Name: 2-ethylhexane-1-thiol
Molecular Formula: C8H18S
SMILES: CCCCC(CC)CS
Inchi: 1S/C8H18S/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
Inchi Key: UCJMHYXRQZYNNL-UHFFFAOYSA-N
Cas No: 7341-17-5

Functional Group

Thiols

Drug Likeness

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

Cross References

PubChem: 110968
Zinc: ZINC5138397
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 146.29
Mass (g/mol) 146.113
Molar Refractivity 48.50
Net Charge
HBD
HBA 0
Rt Bonds 5
Rings
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) -40.00 to -39.00
Boiling Point (°C@760.00mm Hg) 178.00 to 182.00
Vapor Pressure (mmHg@25.00 °C) 0.827
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 3.133
iLOGP 2.71
XLOGP3 4.05
WLOGP 3.13
MLOGP 3.29
ESOL Log S -2.97
ESOL Solubility (mg/ml) 0.157
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.57
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.81
Silicos-IT Solubility (mg/ml) 0.22
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) -4.32
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.875
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.533
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