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Ethyl propyl trisulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Ethyl propyl trisulfide
IUPAC Name: 1-(ethyltrisulfanyl)propane
Molecular Formula: C5H12S3
SMILES: CCCSSSCC
Inchi: 1S/C5H12S3/c1-3-5-7-8-6-4-2/h3-5H2,1-2H3
Inchi Key: SHEIYCJSZOMHMI-UHFFFAOYSA-N
Cas No: 31499-70-4

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: 53425122
Zinc: ZINC104397239
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 168.34
Mass (g/mol) 168.01
Molar Refractivity 48.92
Net Charge
HBD
HBA 0
Rt Bonds 5
Rings
TPSA 75.90
Hetero Atoms 3
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 234.00 to 237.00
Vapor Pressure (mmHg@25.00 °C) 0.064
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 3.446
iLOGP 2.58
XLOGP3 2.61
WLOGP 3.45
MLOGP 2.23
ESOL Log S -2.20
ESOL Solubility (mg/ml) 1.07
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -3.85
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.19
Silicos-IT Solubility (mg/ml) 1.08
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) -5.47
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.551
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.811
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