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1-(2-Thienyl)ethanethiol

Odors

Receptor Interaction

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

Odor Profile

Strength: very high

General Information

Common Name: 1-(2-Thienyl)ethanethiol
IUPAC Name: 1-thiophen-2-ylethanethiol
Molecular Formula: C7H16O
SMILES: CC(C1=CC=CS1)S
Inchi: 1S/C6H8S2/c1-5(7)6-3-2-4-8-6/h2-5,7H,1H3
Inchi Key: NCCCTQRHFVSOMP-UHFFFAOYSA-N
Cas No: 94089-02-8

Functional Group

Thiols

Drug Likeness

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

Cross References

PubChem: 2724626
Zinc: ZINC6661650
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 116.20
Mass (g/mol) 144.007
Molar Refractivity 36.92
Net Charge
HBD 1
HBA 1
Rt Bonds 4
Rings 1
TPSA 20.23
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 212.00 to 213.00
Vapor Pressure (mmHg@25.00 °C) 0.247
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.739
iLOGP 2.29
XLOGP3 2.31
WLOGP 1.95
MLOGP 1.89
ESOL Log S -1.75
ESOL Solubility (mg/ml) 2.06
ESOL Solubility (mol/l) 0.018
ESOL Class: esol_class Very soluble
Ali Log S -2.37
Ali Solubility (mg/ml) 0.49
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.69
Silicos-IT Solubility (mg/ml) 2.36
Silicos-IT Solubility (mol/l) 0.02
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 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.913
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) Warning
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