OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Butyl methyl sulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Butyl methyl sulfide
IUPAC Name: 1-methylsulfanylbutane
Molecular Formula: C5H12S
SMILES: CCCCSC
Inchi: 1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3
Inchi Key: WCXXISMIJBRDQK-UHFFFAOYSA-N
Cas No: 628-29-5

Functional Group

Alkanes
Sulfides

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 12339
Zinc: ZINC2031624
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 104.21
Mass (g/mol) 104.066
Molar Refractivity 33.74
Net Charge
HBD
HBA 0
Rt Bonds 3
Rings
TPSA 25.30
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) -97.8
Boiling Point (°C@760.00mm Hg) 123
Vapor Pressure (mmHg@25.00 °C) 16.629
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.149
iLOGP 2.15
XLOGP3 2.13
WLOGP 2.15
MLOGP 2.23
ESOL Log S -1.63
ESOL Solubility (mg/ml) 2.44
ESOL Solubility (mol/l) 0.023
ESOL Class: esol_class Very soluble
Ali Log S -2.29
Ali Solubility (mg/ml) 0.53
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.91
Silicos-IT Solubility (mg/ml) 1.29
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.42
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.094
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.255
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