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3-Sulfanylbutyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-Sulfanylbutyl acetate
IUPAC Name: 3-sulfanylbutyl acetate
Molecular Formula: C6H12O2S
SMILES: CC(CCOC(=O)C)S
Inchi: 1S/C6H12O2S/c1-5(9)3-4-8-6(2)7/h5,9H,3-4H2,1-2H3
Inchi Key: GMXSGLCDVHHWIB-UHFFFAOYSA-N
Cas No: 89534-38-3

Functional Group

Esters
Thiols

Drug Likeness

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

Cross References

PubChem: 6430878
Zinc: ZINC33952584
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 148.22
Mass (g/mol) 148.056
Molar Refractivity 40.17
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 65.10
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 77.00 @ 10.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.415
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 1.258
iLOGP 2.04
XLOGP3 1.19
WLOGP 1.26
MLOGP 1.27
ESOL Log S -1.24
ESOL Solubility (mg/ml) 8.44
ESOL Solubility (mol/l) 0.057
ESOL Class: esol_class Very soluble
Ali Log S -2.15
Ali Solubility (mg/ml) 1.04
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.29
Silicos-IT Solubility (mg/ml) 7.57
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.36
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.444
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.021
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