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1,3-Dithiane

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 1,3-Dithiane
IUPAC Name: 1,3-dithiane
Molecular Formula: C4H8S2
SMILES: C1CSCSC1
Inchi: 1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2
Inchi Key: WQADWIOXOXRPLN-UHFFFAOYSA-N
Cas No: 505-23-7

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: 10451
Zinc: ZINC3861206
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 120.24
Mass (g/mol) 120.007
Molar Refractivity 34.41
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 50.60
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 54
Boiling Point (°C@760.00mm Hg) 195.00 to 196.00
Vapor Pressure (mmHg@25.00 °C) 0.602
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.814
iLOGP 1.63
XLOGP3 1.75
WLOGP 1.81
MLOGP 1.42
ESOL Log S -1.69
ESOL Solubility (mg/ml) 2.47
ESOL Solubility (mol/l) 0.021
ESOL Class: esol_class Very soluble
Ali Log S -2.43
Ali Solubility (mg/ml) 0.45
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.16
Silicos-IT Solubility (mg/ml) 8.3
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.79
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.481
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.485
Carcinogenicity (Binary) 0
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