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S-Methyl butanethioate

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

15647465

Sanz G, Schlegel C, Pernollet JC, Briand L. Comparison of odorant specificity of two human olfactory receptors from different phylogenetic classes and evidence for antagonism. Chem Senses. 2005 Jan;30(1):69-80. doi: 10.1093/chemse/bji002.

General Information

Common Name: S-Methyl butanethioate
IUPAC Name: S-methyl butanethioate
Molecular Formula: C5H10OS
SMILES: CCCC(=O)SC
Inchi: 1S/C5H10OS/c1-3-4-5(6)7-2/h3-4H2,1-2H3
Inchi Key: GRLJIIJNZJVMGP-UHFFFAOYSA-N
Cas No: 2432-51-1

Functional Group

Esters
Sulfides

Drug Likeness

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

Cross References

PubChem: 62444
Zinc: ZINC409240
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) 38.00 to 40.00 @ 12.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 5.872
Vapor Density (Air =1) 4
Fraction Csp3 0.80
LogP 1.676
iLOGP 2.02
XLOGP3 1.48
WLOGP 1.68
MLOGP 1.01
ESOL Log S -1.31
ESOL Solubility (mg/ml) 5.83
ESOL Solubility (mol/l) 0.049
ESOL Class: esol_class Very soluble
Ali Log S -1.98
Ali Solubility (mg/ml) 1.25
Ali Solubility (mol/l) 0.01
Ali Class Very 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) -5.97
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.493
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.127
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