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Dimethyl disulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high
Threshold: 0.029 mg/cu m 

General Information

Common Name: Dimethyl disulfide
IUPAC Name: (methyldisulfanyl)methane
Molecular Formula: C2H6S2
SMILES: CSSC
Inchi: 1S/C2H6S2/c1-3-4-2/h1-2H3
Inchi Key: WQOXQRCZOLPYPM-UHFFFAOYSA-N
Cas No: 624-92-0

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: 12232
Zinc: ZINC8221057
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 94.20
Mass (g/mol) 93.991
Molar Refractivity 26.91
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings
TPSA 50.60
Hetero Atoms 2
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) -85
Boiling Point (°C@760.00mm Hg) 109.00 to 110.00
Vapor Pressure (mmHg@25.00 °C) 28.733
Vapor Density (Air =1) 3.2
Fraction Csp3 1.00
LogP 1.627
iLOGP 1.69
XLOGP3 1.77
WLOGP 1.63
MLOGP 0.84
ESOL Log S -1.47
ESOL Solubility (mg/ml) 3.17
ESOL Solubility (mol/l) 0.034
ESOL Class: esol_class Very soluble
Ali Log S -2.45
Ali Solubility (mg/ml) 0.33
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -0.79
Silicos-IT Solubility (mg/ml) 15.4
Silicos-IT Solubility (mol/l) 0.16
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.62
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.051
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.46
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