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Methyl ethyl trisulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Methyl ethyl trisulfide
IUPAC Name: (methyltrisulfanyl)ethane
Molecular Formula: C9H16O4
SMILES: CCSSSC
Inchi: 1S/C3H8S3/c1-3-5-6-4-2/h3H2,1-2H3
Inchi Key: XEKUTWIJPKGAQT-UHFFFAOYSA-N
Cas No: 31499-71-5

Functional Group

Sulfides

Drug Likeness

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

Cross References

PubChem: 525358
Zinc: ZINC15204791
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 188.22
Mass (g/mol) 139.979
Molar Refractivity 47.95
Net Charge
HBD
HBA 4
Rt Bonds 7
Rings
TPSA 52.60
Hetero Atoms 3
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 201.00 to 202.00
Vapor Pressure (mmHg@25.00 °C) 0.431
Vapor Density (Air =1)
Fraction Csp3 0.78
LogP 2.666
iLOGP 2.62
XLOGP3 1.09
WLOGP 1.28
MLOGP 1.25
ESOL Log S -1.23
ESOL Solubility (mg/ml) 11
ESOL Solubility (mol/l) 0.059
ESOL Class: esol_class Very soluble
Ali Log S -1.79
Ali Solubility (mg/ml) 3.07
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.69
Silicos-IT Solubility (mg/ml) 3.89
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.67
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.215
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.869
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