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Dibutyl sulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Dibutyl sulfide
IUPAC Name: 1-butylsulfanylbutane
Molecular Formula: C8H18S
SMILES: CCCCSCCCC
Inchi: 1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3
Inchi Key: HTIRHQRTDBPHNZ-UHFFFAOYSA-N
Cas No: 544-40-1

Functional Group

Sulfides

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 11002
Zinc: ZINC1586752
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 146.29
Mass (g/mol) 146.113
Molar Refractivity 48.16
Net Charge
HBD
HBA 0
Rt Bonds 6
Rings
TPSA 25.30
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) -76
Boiling Point (°C@760.00mm Hg) 182.00 to 189.00  
Vapor Pressure (mmHg@25.00 °C) 1.2
Vapor Density (Air =1) 5.07
Fraction Csp3 1.00
LogP 3.32
iLOGP 2.85
XLOGP3 3.38
WLOGP 3.32
MLOGP 3.29
ESOL Log S -2.48
ESOL Solubility (mg/ml) 0.484
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -3.59
Ali Solubility (mg/ml) 0.04
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.17
Silicos-IT Solubility (mg/ml) 0.1
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) -4.79
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.88
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.03
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