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Ethanedithiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Ethanedithiol
IUPAC Name: ethane-1,1-dithiol
Molecular Formula: C7H10O3
SMILES: CC(S)S
Inchi: 1S/C2H6S2/c1-2(3)4/h2-4H,1H3
Inchi Key: DHBXNPKRAUYBTH-UHFFFAOYSA-N
Cas No: 69382-62-3

Functional Group

Thiols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 33645
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.15
Mass (g/mol) 93.991
Molar Refractivity 36.03
Net Charge
HBD 1
HBA 3
Rt Bonds 1
Rings
TPSA 46.53
Hetero Atoms
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 120
Vapor Pressure (mmHg@25.00 °C) 18.393999
Vapor Density (Air =1)
Fraction Csp3 0.57
LogP
iLOGP 1.78
XLOGP3 1.21
WLOGP 1.15
MLOGP -0.57
ESOL Log S -1.42
ESOL Solubility (mg/ml) 5.43
ESOL Solubility (mol/l) 0.038
ESOL Class: esol_class Very soluble
Ali Log S -1.78
Ali Solubility (mg/ml) 2.34
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -0.94
Silicos-IT Solubility (mg/ml) 16.4
Silicos-IT Solubility (mol/l) 0.12
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.31
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.382
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.382
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