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S-Propyl thioacetate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: S-Propyl thioacetate
IUPAC Name: S-propyl ethanethioate
Molecular Formula: C5H10OS
SMILES: CCCSC(=O)C
Inchi: 1S/C5H10OS/c1-3-4-7-5(2)6/h3-4H2,1-2H3
Inchi Key: SBWFWBJCYMBZEY-UHFFFAOYSA-N
Cas No: 2307-10-0

Functional Group

Esters
Thioesters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 61295
Zinc: ZINC1850875
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 118.20
Mass (g/mol) 118.045
Molar Refractivity 33.94
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings
TPSA 42.37
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 137.00 to 139.00
Vapor Pressure (mmHg@25.00 °C) 5.872
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 1.676
iLOGP 2.03
XLOGP3 1.55
WLOGP 1.68
MLOGP 1.01
ESOL Log S -1.35
ESOL Solubility (mg/ml) 5.26
ESOL Solubility (mol/l) 0.045
ESOL Class: esol_class Very soluble
Ali Log S -2.05
Ali Solubility (mg/ml) 1.05
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.47
Silicos-IT Solubility (mg/ml) 3.99
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.92
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.705
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.25
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