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1,2-Ethanedithiol

Odors

Receptor Interaction

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

Odor Profile

Strength: very high
Threshold: 31 ppb, 5.6 ppm.

General Information

Common Name: 1,2-Ethanedithiol
IUPAC Name: ethane-1,2-dithiol
Molecular Formula: C2H6S2
SMILES: C(CS)S
Inchi: 1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2
Inchi Key: VYMPLPIFKRHAAC-UHFFFAOYSA-N
Cas No: 540-63-6

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: 10902
Zinc: ZINC59436273
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 94.20
Mass (g/mol) 93.991
Molar Refractivity 27.59
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings
TPSA 77.60
Hetero Atoms 2
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) -41.2
Boiling Point (°C@760.00mm Hg) 144.00 to 146.00
Vapor Pressure (mmHg@25.00 °C) 5.61
Vapor Density (Air =1) >1
Fraction Csp3 1.00
LogP 0.846
iLOGP 1.32
XLOGP3 0.80
WLOGP 0.85
MLOGP 0.84
ESOL Log S -0.86
ESOL Solubility (mg/ml) 12.9
ESOL Solubility (mol/l) 0.137
ESOL Class: esol_class Very soluble
Ali Log S -2.01
Ali Solubility (mg/ml) 0.92
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -0.82
Silicos-IT Solubility (mg/ml) 14.2
Silicos-IT Solubility (mol/l) 0.15
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.31
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.896
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.503
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