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2-Phenylethanethiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Phenylethanethiol
IUPAC Name: 2-phenylethanethiol
Molecular Formula: C8H10S
SMILES: C1=CC=C(C=C1)CCS
Inchi: 1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
Inchi Key: ZMRFRBHYXOQLDK-UHFFFAOYSA-N
Cas No: 4410-99-5

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: 78126
Zinc: ZINC4271722
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 138.23
Mass (g/mol) 138.05
Molar Refractivity 44.14
Net Charge
HBD
HBA 0
Rt Bonds 2
Rings 1
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 217.00 to 218.00
Vapor Pressure (mmHg@25.00 °C) 0.238
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 2.159
iLOGP 2.02
XLOGP3 2.65
WLOGP 2.16
MLOGP 2.94
ESOL Log S -2.73
ESOL Solubility (mg/ml) 0.259
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.12
Ali Solubility (mg/ml) 0.11
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.29
Silicos-IT Solubility (mg/ml) 0.07
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) -5.26
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.483
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.564
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