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1-Butanethiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high
Threshold: 6.0 ug/L or 0.012 ug/L.

General Information

Common Name: 1-Butanethiol
IUPAC Name: butane-1-thiol
Molecular Formula: C4H10S
SMILES: CCCCS
Inchi: 1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
Inchi Key: WQAQPCDUOCURKW-UHFFFAOYSA-N
Cas No: 109-79-5

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: 8012
Zinc: ZINC139491236
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 2
Rings
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -116
Boiling Point (°C@760.00mm Hg) 98.5
Vapor Pressure (mmHg@25.00 °C) 45.5
Vapor Density (Air =1) 3.1
Fraction Csp3 1.00
LogP 1.716
iLOGP 1.87
XLOGP3 2.28
WLOGP 1.72
MLOGP 1.82
ESOL Log S -1.70
ESOL Solubility (mg/ml) 1.78
ESOL Solubility (mol/l) 0.02
ESOL Class: esol_class Very soluble
Ali Log S -2.73
Ali Solubility (mg/ml) 0.17
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.49
Silicos-IT Solubility (mg/ml) 2.89
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) -5.23
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.914
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.35
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