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2-Methyl-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: 2-Methyl-1,3-dithiolane
IUPAC Name: 2-methyl-1,3-dithiolane
Molecular Formula: C11H14O3
SMILES: CC1SCCS1
Inchi: 1S/C4H8S2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3
Inchi Key: CARJCVDELAMAEJ-UHFFFAOYSA-N
Cas No: 5616-51-3

Functional Group

S-compounds

Drug Likeness

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

Cross References

PubChem: 21828
Zinc: ZINC1757816
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 194.23
Mass (g/mol) 120.007
Molar Refractivity 51.85
Net Charge
HBD 1
HBA 3
Rt Bonds 3
Rings 1
TPSA 38.69
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 65.00 @ 10.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 1.578
Vapor Density (Air =1)
Fraction Csp3 0.45
LogP 1.812
iLOGP 2.22
XLOGP3 1.21
WLOGP 0.96
MLOGP 0.99
ESOL Log S -1.93
ESOL Solubility (mg/ml) 2.3
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -1.62
Ali Solubility (mg/ml) 4.67
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.48
Silicos-IT Solubility (mg/ml) 0.64
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.63
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.762
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 4.105
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Danger
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