OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

1-Methylthio-2-propanone

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 1-Methylthio-2-propanone
IUPAC Name: 1-methylsulfanylpropan-2-one
Molecular Formula: C4H8OS
SMILES: CC(=O)CSC
Inchi: 1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3
Inchi Key: UKFADLGENFFWHR-UHFFFAOYSA-N
Cas No: 14109-72-9

Functional Group

Ketones
Sulfides

Drug Likeness

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

Cross References

PubChem: 6430713
Zinc: ZINC2560605
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 104.17
Mass (g/mol) 104.03
Molar Refractivity 29.13
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings
TPSA 42.37
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 144.00 to 145.00
Vapor Pressure (mmHg@25.00 °C) 5.193
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 0.938
iLOGP 1.26
XLOGP3 0.63
WLOGP 0.94
MLOGP 0.60
ESOL Log S -0.75
ESOL Solubility (mg/ml) 18.5
ESOL Solubility (mol/l) 0.178
ESOL Class: esol_class Very soluble
Ali Log S -1.09
Ali Solubility (mg/ml) 8.38
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw -1.05
Silicos-IT Solubility (mg/ml) 9.37
Silicos-IT Solubility (mol/l) 0.09
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.49
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.099
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.069
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