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2-Propanethiol

Odors

Receptor Interaction

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

Odor Profile

Strength: very high

General Information

Common Name: 2-Propanethiol
IUPAC Name: propane-2-thiol
Molecular Formula: C3H8S
SMILES: CC(C)S
Inchi: 1S/C3H8S/c1-3(2)4/h3-4H,1-2H3
Inchi Key: KJRCEJOSASVSRA-UHFFFAOYSA-N
Cas No: 75-33-2

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 6364
Zinc: ZINC897493
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 76.16
Mass (g/mol) 76.035
Molar Refractivity 24.46
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) -131
Boiling Point (°C@760.00mm Hg) 57.00 to 60.00
Vapor Pressure (mmHg@25.00 °C) 245.815994
Vapor Density (Air =1) 2.6
Fraction Csp3 1.00
LogP 1.325
iLOGP 1.61
XLOGP3 1.31
WLOGP 1.32
MLOGP 1.36
ESOL Log S -1.14
ESOL Solubility (mg/ml) 5.55
ESOL Solubility (mol/l) 0.073
ESOL Class: esol_class Very soluble
Ali Log S -1.73
Ali Solubility (mg/ml) 1.43
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -0.68
Silicos-IT Solubility (mg/ml) 15.8
Silicos-IT Solubility (mol/l) 0.21
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.83
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.337
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.885
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