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Dimethyl trisulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Dimethyl trisulfide
IUPAC Name: (methyltrisulfanyl)methane
Molecular Formula: C2H6S3
SMILES: CSSSC
Inchi: 1S/C2H6S3/c1-3-5-4-2/h1-2H3
Inchi Key: YWHLKYXPLRWGSE-UHFFFAOYSA-N
Cas No: 3658-80-8

Functional Group

Esters
Sulfides

Drug Likeness

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

Cross References

PubChem: 19310
Zinc: ZINC4097550
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 126.26
Mass (g/mol) 125.963
Molar Refractivity 34.50
Net Charge
HBD
HBA 0
Rt Bonds 2
Rings
TPSA 75.90
Hetero Atoms 3
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -68
Boiling Point (°C@760.00mm Hg) 165.00 to 170.00
Vapor Pressure (mmHg@25.00 °C) 1.068
Vapor Density (Air =1) 4.3
Fraction Csp3 1.00
LogP 2.276
iLOGP 1.91
XLOGP3 1.35
WLOGP 2.28
MLOGP 0.84
ESOL Log S -1.34
ESOL Solubility (mg/ml) 5.75
ESOL Solubility (mol/l) 0.046
ESOL Class: esol_class Very soluble
Ali Log S -2.55
Ali Solubility (mg/ml) 0.36
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -0.94
Silicos-IT Solubility (mg/ml) 14.3
Silicos-IT Solubility (mol/l) 0.11
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.11
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.138
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.055
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