6-[(4-chlorophenyl)sulfanylmethyl]-2-(trifluoromethyl)quinoline

C17H11ClF3NS — CID 2822428

IUPAC6-[(4-chlorophenyl)sulfanylmethyl]-2-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1ccc2cc(CSc3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C17H11ClF3NS/c18-13-3-5-14(6-4-13)23-10-11-1-7-15-12(9-11)2-8-16(22-15)17(19,20)21/h1-9H,10H2
InChIKeyUSQTZAYWNWRKBK-UHFFFAOYSA-N
MW353.80 g/mol
LogP6.20
Rot. Bonds3

About 6-[(4-chlorophenyl)sulfanylmethyl]-2-(trifluoromethyl)quinoline

6-[(4-chlorophenyl)sulfanylmethyl]-2-(trifluoromethyl)quinoline (PubChem CID 2822428) has the molecular formula C17H11ClF3NS and a molecular weight of 353.80 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)sulfanylmethyl]-2-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name6-[(4-chlorophenyl)sulfanylmethyl]-2-(trifluoromethyl)quinoline
PubChem CID2822428
Molecular FormulaC17H11ClF3NS
Molecular Weight353.80 g/mol
Exact Mass353.03
IUPAC Name6-[(4-chlorophenyl)sulfanylmethyl]-2-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1ccc2cc(CSc3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C17H11ClF3NS/c18-13-3-5-14(6-4-13)23-10-11-1-7-15-12(9-11)2-8-16(22-15)17(19,20)21/h1-9H,10H2
InChIKeyUSQTZAYWNWRKBK-UHFFFAOYSA-N
XLogP6.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.80
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-2-(trifluoromethyl)quinoline?
The IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-2-(trifluoromethyl)quinoline (CID 2822428) is 6-[(4-chlorophenyl)sulfanylmethyl]-2-(trifluoromethyl)quinoline.
What is the SMILES notation for 6-[(4-chlorophenyl)sulfanylmethyl]-2-(trifluoromethyl)quinoline?
The canonical SMILES for 6-[(4-chlorophenyl)sulfanylmethyl]-2-(trifluoromethyl)quinoline is FC(F)(F)c1ccc2cc(CSc3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 6-[(4-chlorophenyl)sulfanylmethyl]-2-(trifluoromethyl)quinoline?
The InChIKey is USQTZAYWNWRKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NS/c18-13-3-5-14(6-4-13)23-10-11-1-7-15-12(9-11)2-8-16(22-15)17(19,20)21/h1-9H,10H2.
What are the key properties of 6-[(4-chlorophenyl)sulfanylmethyl]-2-(trifluoromethyl)quinoline?
6-[(4-chlorophenyl)sulfanylmethyl]-2-(trifluoromethyl)quinoline has a molecular weight of 353.80 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)sulfanylmethyl]-2-(trifluoromethyl)quinoline is sourced from PubChem (CID 2822428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).