3-chloro-2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine

C14H11ClF3NS — CID 2744943

IUPAC3-chloro-2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESCc1ccc(CSc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C14H11ClF3NS/c1-9-2-4-10(5-3-9)8-20-13-12(15)6-11(7-19-13)14(16,17)18/h2-7H,8H2,1H3
InChIKeyHAYRORCLDDQDOK-UHFFFAOYSA-N
MW317.76 g/mol
LogP5.35
Rot. Bonds3

About 3-chloro-2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine

3-chloro-2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 2744943) has the molecular formula C14H11ClF3NS and a molecular weight of 317.76 g/mol. Its IUPAC name is 3-chloro-2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID2744943
Molecular FormulaC14H11ClF3NS
Molecular Weight317.76 g/mol
Exact Mass317.03
IUPAC Name3-chloro-2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESCc1ccc(CSc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C14H11ClF3NS/c1-9-2-4-10(5-3-9)8-20-13-12(15)6-11(7-19-13)14(16,17)18/h2-7H,8H2,1H3
InChIKeyHAYRORCLDDQDOK-UHFFFAOYSA-N
XLogP5.35
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.76
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine (CID 2744943) is 3-chloro-2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine is Cc1ccc(CSc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 3-chloro-2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is HAYRORCLDDQDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NS/c1-9-2-4-10(5-3-9)8-20-13-12(15)6-11(7-19-13)14(16,17)18/h2-7H,8H2,1H3.
What are the key properties of 3-chloro-2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
3-chloro-2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 317.76 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 2744943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).