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2-Ethylbenzenethiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Ethylbenzenethiol
IUPAC Name: 2-ethylbenzenethiol
Molecular Formula: C10H16O
SMILES: CCC1=CC=CC=C1S
Inchi: 1S/C8H10S/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3
Inchi Key: ABROBCBIIWHVNS-UHFFFAOYSA-N
Cas No: 4500-58-7

Functional Group

Phenol
Thiols

Drug Likeness

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

Cross References

PubChem: 3734338
Zinc: ZINC19735106
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.23
Mass (g/mol) 138.05
Molar Refractivity 47.80
Net Charge -1
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 203.00 to 205.00
Vapor Pressure (mmHg@25.00 °C) 0.275
Vapor Density (Air =1)
Fraction Csp3 0.70
LogP 2.538
iLOGP 2.38
XLOGP3 2.33
WLOGP 2.71
MLOGP 2.20
ESOL Log S -2.12
ESOL Solubility (mg/ml) 1.16
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -2.33
Ali Solubility (mg/ml) 0.72
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.52
Silicos-IT Solubility (mg/ml) 0.46
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) -5.57
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.998
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.58
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