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Tetrahydrothiophen-3-one

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Tetrahydrothiophen-3-one
IUPAC Name: thiolan-3-one
Molecular Formula: C4H6OS
SMILES: C1CSCC1=O
Inchi: 1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2
Inchi Key: DSXFPRKPFJRPIB-UHFFFAOYSA-N
Cas No: 1003-04-9

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: 61252
Zinc: ZINC4521395
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 102.15
Mass (g/mol) 102.014
Molar Refractivity 27.02
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 42.37
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 175.00 
Vapor Pressure (mmHg@25.00 °C) 1.161
Vapor Density (Air =1) >1
Fraction Csp3 0.75
LogP 0.692
iLOGP 1.21
XLOGP3 0.43
WLOGP 0.69
MLOGP 0.21
ESOL Log S -0.74
ESOL Solubility (mg/ml) 18.4
ESOL Solubility (mol/l) 0.18
ESOL Class: esol_class Very soluble
Ali Log S -0.89
Ali Solubility (mg/ml) 13.2
Ali Solubility (mol/l) 0.13
Ali Class Very soluble
Silicos-IT LogSw -0.91
Silicos-IT Solubility (mg/ml) 12.5
Silicos-IT Solubility (mol/l) 0.12
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.62
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.178
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.919
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