3-chloro-2-(4-methoxy-3-methylphenyl)sulfanyl-5-(trifluoromethyl)pyridine

C14H11ClF3NOS — CID 22450298

IUPAC3-chloro-2-(4-methoxy-3-methylphenyl)sulfanyl-5-(trifluoromethyl)pyridine
SMILESCOc1ccc(Sc2ncc(C(F)(F)F)cc2Cl)cc1C
InChIInChI=1S/C14H11ClF3NOS/c1-8-5-10(3-4-12(8)20-2)21-13-11(15)6-9(7-19-13)14(16,17)18/h3-7H,1-2H3
InChIKeyGLTOHBCEXWWZSQ-UHFFFAOYSA-N
MW333.76 g/mol
LogP5.22
Rot. Bonds3

About 3-chloro-2-(4-methoxy-3-methylphenyl)sulfanyl-5-(trifluoromethyl)pyridine

3-chloro-2-(4-methoxy-3-methylphenyl)sulfanyl-5-(trifluoromethyl)pyridine (PubChem CID 22450298) has the molecular formula C14H11ClF3NOS and a molecular weight of 333.76 g/mol. Its IUPAC name is 3-chloro-2-(4-methoxy-3-methylphenyl)sulfanyl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-(4-methoxy-3-methylphenyl)sulfanyl-5-(trifluoromethyl)pyridine
PubChem CID22450298
Molecular FormulaC14H11ClF3NOS
Molecular Weight333.76 g/mol
Exact Mass333.02
IUPAC Name3-chloro-2-(4-methoxy-3-methylphenyl)sulfanyl-5-(trifluoromethyl)pyridine
SMILESCOc1ccc(Sc2ncc(C(F)(F)F)cc2Cl)cc1C
InChIInChI=1S/C14H11ClF3NOS/c1-8-5-10(3-4-12(8)20-2)21-13-11(15)6-9(7-19-13)14(16,17)18/h3-7H,1-2H3
InChIKeyGLTOHBCEXWWZSQ-UHFFFAOYSA-N
XLogP5.22
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.76
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-methoxy-3-methylphenyl)sulfanyl-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-(4-methoxy-3-methylphenyl)sulfanyl-5-(trifluoromethyl)pyridine (CID 22450298) is 3-chloro-2-(4-methoxy-3-methylphenyl)sulfanyl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-(4-methoxy-3-methylphenyl)sulfanyl-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-(4-methoxy-3-methylphenyl)sulfanyl-5-(trifluoromethyl)pyridine is COc1ccc(Sc2ncc(C(F)(F)F)cc2Cl)cc1C.
What is the InChIKey of 3-chloro-2-(4-methoxy-3-methylphenyl)sulfanyl-5-(trifluoromethyl)pyridine?
The InChIKey is GLTOHBCEXWWZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NOS/c1-8-5-10(3-4-12(8)20-2)21-13-11(15)6-9(7-19-13)14(16,17)18/h3-7H,1-2H3.
What are the key properties of 3-chloro-2-(4-methoxy-3-methylphenyl)sulfanyl-5-(trifluoromethyl)pyridine?
3-chloro-2-(4-methoxy-3-methylphenyl)sulfanyl-5-(trifluoromethyl)pyridine has a molecular weight of 333.76 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-methoxy-3-methylphenyl)sulfanyl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 22450298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).