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3-Methyl-2-butanethiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-Methyl-2-butanethiol
IUPAC Name: 3-methylbutane-2-thiol
Molecular Formula: C15H26O
SMILES: CC(C)C(C)S
Inchi: 1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3
Inchi Key: BFLXFRNPNMTTAA-UHFFFAOYSA-N
Cas No: 2084-18-6

Functional Group

Thiols

Drug Likeness

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

Cross References

PubChem: 519823
Zinc: ZINC4802645
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 222.37
Mass (g/mol) 104.066
Molar Refractivity 70.72
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 103.00 to 104.00
Vapor Pressure (mmHg@25.00 °C) 36.735001
Vapor Density (Air =1)
Fraction Csp3 0.87
LogP 1.961
iLOGP 3.24
XLOGP3 3.70
WLOGP 3.78
MLOGP 3.67
ESOL Log S -3.48
ESOL Solubility (mg/ml) 0.073
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.82
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.73
Silicos-IT Solubility (mg/ml) 0.41
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.03
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.612
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.196
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