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Ethyl methyl disulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Ethyl methyl disulfide
IUPAC Name: (methyldisulfanyl)ethane
Molecular Formula: C3H8S2
SMILES: CCSSC
Inchi: 1S/C3H8S2/c1-3-5-4-2/h3H2,1-2H3
Inchi Key: XLTBPTGNNLIKRW-UHFFFAOYSA-N
Cas No: 20333-39-5

Functional Group

Sulfides

Drug Likeness

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

Cross References

PubChem: 123388
Zinc: ZINC2581442
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 108.23
Mass (g/mol) 108.007
Molar Refractivity 31.72
Net Charge
HBD
HBA 0
Rt Bonds 2
Rings
TPSA 50.60
Hetero Atoms 2
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 137.00 
Vapor Pressure (mmHg@25.00 °C) 17.851999
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.018
iLOGP 1.91
XLOGP3 1.28
WLOGP 2.02
MLOGP 1.36
ESOL Log S -1.19
ESOL Solubility (mg/ml) 7.06
ESOL Solubility (mol/l) 0.065
ESOL Class: esol_class Very soluble
Ali Log S -1.94
Ali Solubility (mg/ml) 1.24
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -1.22
Silicos-IT Solubility (mg/ml) 6.6
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.05
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.251
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.246
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