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3-Mercapto-2-butanone

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-Mercapto-2-butanone
IUPAC Name: 3-sulfanylbutan-2-one
Molecular Formula: C4H8OS
SMILES: CC(C(=O)C)S
Inchi: 1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3
Inchi Key: XLMPYCGSRHSSSX-UHFFFAOYSA-N
Cas No: 40789-98-8

Functional Group

Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 38679
Zinc: ZINC4802659
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 104.17
Mass (g/mol) 104.03
Molar Refractivity 29.47
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings
TPSA 55.87
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 50.00 @ 18.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 6.247
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 0.894
iLOGP 1.29
XLOGP3 0.67
WLOGP 0.89
MLOGP 0.60
ESOL Log S -0.84
ESOL Solubility (mg/ml) 15
ESOL Solubility (mol/l) 0.144
ESOL Class: esol_class Very soluble
Ali Log S -1.42
Ali Solubility (mg/ml) 3.96
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -0.69
Silicos-IT Solubility (mg/ml) 21.3
Silicos-IT Solubility (mol/l) 0.2
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.46
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.182
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.36
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