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Diethyl trisulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Diethyl trisulfide
IUPAC Name: (ethyltrisulfanyl)ethane
Molecular Formula: C4H10S3
SMILES: CCSSSCC
Inchi: 1S/C4H10S3/c1-3-5-7-6-4-2/h3-4H2,1-2H3
Inchi Key: OPMRTBDRQRSNDN-UHFFFAOYSA-N
Cas No: 3600-24-6

Functional Group

Sulfides

Drug Likeness

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

Cross References

PubChem: 77151
Zinc: ZINC1632448
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.32
Mass (g/mol) 153.994
Molar Refractivity 44.11
Net Charge
HBD
HBA 0
Rt Bonds 4
Rings
TPSA 75.90
Hetero Atoms 3
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 217.00 
Vapor Pressure (mmHg@25.00 °C) 0.168
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 3.056
iLOGP 2.46
XLOGP3 2.08
WLOGP 3.06
MLOGP 1.82
ESOL Log S -1.84
ESOL Solubility (mg/ml) 2.21
ESOL Solubility (mol/l) 0.014
ESOL Class: esol_class Very soluble
Ali Log S -3.30
Ali Solubility (mg/ml) 0.08
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.78
Silicos-IT Solubility (mg/ml) 2.56
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) -5.76
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.103
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.338
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