Dimethyl tetrasulfide

Odors

Receptor Interaction

No receptors available

Odor Profile

Strength: high

General Information

Common Name: Dimethyl tetrasulfide
IUPAC Name: (methyltetrasulfanyl)methane
Molecular Formula: C2H6S4
SMILES: CSSSSC
Inchi: 1S/C2H6S4/c1-3-5-6-4-2/h1-2H3
Inchi Key: NPNIZCVKXVRCHF-UHFFFAOYSA-N
Cas No: 5756-24-1

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: 79828
Zinc: ZINC5734567
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 158.33
Mass (g/mol) 157.935
Molar Refractivity 42.09
Net Charge
HBD
HBA 0
Rt Bonds 3
Rings
TPSA 101.20
Hetero Atoms 4
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 243.14
Vapor Pressure (mmHg@25.00 °C) 0.051
Vapor Density (Air =1) 5.4
Fraction Csp3 1.00
LogP 2.924
iLOGP 2.16
XLOGP3 1.79
WLOGP 2.92
MLOGP 0.84
ESOL Log S -1.75
ESOL Solubility (mg/ml) 2.81
ESOL Solubility (mol/l) 0.018
ESOL Class: esol_class Very soluble
Ali Log S -3.53
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.08
Silicos-IT Solubility (mg/ml) 13
Silicos-IT Solubility (mol/l) 0.08
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.99
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.204
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.914
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