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Ethanethiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high
Threshold: 0.00076 ppm

General Information

Common Name: Ethanethiol
IUPAC Name: ethanethiol
Molecular Formula: C2H6S
SMILES: CCS
Inchi: 1S/C2H6S/c1-2-3/h3H,2H2,1H3
Inchi Key: DNJIEGIFACGWOD-UHFFFAOYSA-N
Cas No: 75-08-1

Functional Group

Thiols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 6343
Zinc: ZINC71769114
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 62.13
Mass (g/mol) 62.019
Molar Refractivity 19.66
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 3
Aromatic Heavy Atoms 0
Melting Point (°C) -147.78
Boiling Point (°C@760.00mm Hg) 34.00 to 37.00
Vapor Pressure (mmHg@25.00 °C) 537.074
Vapor Density (Air =1) 2.1
Fraction Csp3 1.00
LogP 0.936
iLOGP 1.38
XLOGP3 0.88
WLOGP 0.94
MLOGP 0.84
ESOL Log S -0.78
ESOL Solubility (mg/ml) 10.3
ESOL Solubility (mol/l) 0.166
ESOL Class: esol_class Very soluble
Ali Log S -1.28
Ali Solubility (mg/ml) 3.27
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -0.61
Silicos-IT Solubility (mg/ml) 15.1
Silicos-IT Solubility (mol/l) 0.24
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.05
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.362
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.625
Carcinogenicity (Binary) 1
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