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1,3-Dithiolane

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 1,3-Dithiolane
IUPAC Name: 1,3-dithiolane
Molecular Formula: C3H6S2
SMILES: C1CSCS1
Inchi: 1S/C3H6S2/c1-2-5-3-4-1/h1-3H2
Inchi Key: IMLSAISZLJGWPP-UHFFFAOYSA-N
Cas No: 4829-04--3

Functional Group

S-compounds

Drug Likeness

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

Cross References

PubChem: 20970
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 106.21
Mass (g/mol) 105.991
Molar Refractivity 29.60
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings
TPSA 50.60
Hetero Atoms
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -50
Boiling Point (°C@760.00mm Hg) 175.00 to 176.00
Vapor Pressure (mmHg@25.00 °C) 1.573
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP
iLOGP 1.53
XLOGP3 1.40
WLOGP 1.42
MLOGP 0.97
ESOL Log S -1.38
ESOL Solubility (mg/ml) 4.42
ESOL Solubility (mol/l) 0.042
ESOL Class: esol_class Very soluble
Ali Log S -2.07
Ali Solubility (mg/ml) 0.91
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -0.86
Silicos-IT Solubility (mg/ml) 14.6
Silicos-IT Solubility (mol/l) 0.14
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.95
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.263
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.141
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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