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Methanedithiol

Odors

Receptor Interaction

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

General Information

Common Name: Methanedithiol
IUPAC Name: methanedithiol
Molecular Formula: CH4S2
SMILES: C(S)S
Inchi: 1S/CH4S2/c2-1-3/h2-3H,1H2
Inchi Key: INBDPOJZYZJUDA-UHFFFAOYSA-N
Cas No: 6725-64-0

Functional Group

Thiols

Drug Likeness

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

Cross References

PubChem: 138818
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 80.17
Mass (g/mol) 79.975
Molar Refractivity 22.78
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings
TPSA 77.60
Hetero Atoms
Heavy Atoms 3
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 118.00 
Vapor Pressure (mmHg@25.00 °C) 20.98
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP
iLOGP 1.06
XLOGP3 0.90
WLOGP 0.80
MLOGP 0.20
ESOL Log S -0.90
ESOL Solubility (mg/ml) 10
ESOL Solubility (mol/l) 0.125
ESOL Class: esol_class Very soluble
Ali Log S -2.11
Ali Solubility (mg/ml) 0.62
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -0.39
Silicos-IT Solubility (mg/ml) 32.9
Silicos-IT Solubility (mol/l) 0.41
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.15
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.622
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.127
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