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(Methylthio)acetaldehyde

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: (Methylthio)acetaldehyde
IUPAC Name: 2-methylsulfanylacetaldehyde
Molecular Formula: C3H6OS
SMILES: CSCC=O
Inchi: 1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3
Inchi Key: NCNSBFDGXBKAKB-UHFFFAOYSA-N
Cas No: 23328-62-3

Functional Group

Aldehydes
Sulfides

Drug Likeness

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

Cross References

PubChem: 10887828
Zinc: ZINC38611839
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 90.14
Mass (g/mol) 90.014
Molar Refractivity 24.33
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings
TPSA 42.37
Hetero Atoms 2
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 118.00 to 120.00
Vapor Pressure (mmHg@25.00 °C) 14.9
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 0.548
iLOGP 1.17
XLOGP3 0.41
WLOGP 0.55
MLOGP 0.15
ESOL Log S -0.53
ESOL Solubility (mg/ml) 26.9
ESOL Solubility (mol/l) 0.298
ESOL Class: esol_class Very soluble
Ali Log S -0.87
Ali Solubility (mg/ml) 12.3
Ali Solubility (mol/l) 0.14
Ali Class Very soluble
Silicos-IT LogSw -0.63
Silicos-IT Solubility (mg/ml) 20.9
Silicos-IT Solubility (mol/l) 0.23
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.56
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.476
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.067
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