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2-Butanethiol

Odors

Receptor Interaction

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

General Information

Common Name: 2-Butanethiol
IUPAC Name: butane-2-thiol
Molecular Formula: C4H10S
SMILES: CCC(C)S
Inchi: 1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3
Inchi Key: LOCHFZBWPCLPAN-UHFFFAOYSA-N
Cas No: 513-53-1

Functional Group

Thiols

Drug Likeness

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

Cross References

PubChem: 10560
Zinc: ZINC4775629
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 90.19
Mass (g/mol) 90.05
Molar Refractivity 29.27
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -165
Boiling Point (°C@760.00mm Hg) 84.60 to 85.20
Vapor Pressure (mmHg@25.00 °C) 80.7
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.715
iLOGP 1.83
XLOGP3 1.84
WLOGP 1.71
MLOGP 1.82
ESOL Log S -1.49
ESOL Solubility (mg/ml) 2.9
ESOL Solubility (mol/l) 0.032
ESOL Class: esol_class Very soluble
Ali Log S -2.28
Ali Solubility (mg/ml) 0.48
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.12
Silicos-IT Solubility (mg/ml) 6.83
Silicos-IT Solubility (mol/l) 0.08
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.54
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.683
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.065
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