6-chloro-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylquinoline

C17H11ClF3NS — CID 3850731

IUPAC6-chloro-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylquinoline
SMILESCc1cc(Sc2cccc(C(F)(F)F)c2)nc2ccc(Cl)cc12
InChIInChI=1S/C17H11ClF3NS/c1-10-7-16(22-15-6-5-12(18)9-14(10)15)23-13-4-2-3-11(8-13)17(19,20)21/h2-9H,1H3
InChIKeyRCFDHOODYAHYKR-UHFFFAOYSA-N
MW353.80 g/mol
LogP6.37
Rot. Bonds2

About 6-chloro-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylquinoline

6-chloro-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylquinoline (PubChem CID 3850731) has the molecular formula C17H11ClF3NS and a molecular weight of 353.80 g/mol. Its IUPAC name is 6-chloro-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylquinoline.

Molecular Properties

Compound Name6-chloro-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylquinoline
PubChem CID3850731
Molecular FormulaC17H11ClF3NS
Molecular Weight353.80 g/mol
Exact Mass353.03
IUPAC Name6-chloro-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylquinoline
SMILESCc1cc(Sc2cccc(C(F)(F)F)c2)nc2ccc(Cl)cc12
InChIInChI=1S/C17H11ClF3NS/c1-10-7-16(22-15-6-5-12(18)9-14(10)15)23-13-4-2-3-11(8-13)17(19,20)21/h2-9H,1H3
InChIKeyRCFDHOODYAHYKR-UHFFFAOYSA-N
XLogP6.37
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.80
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylquinoline?
The IUPAC name of 6-chloro-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylquinoline (CID 3850731) is 6-chloro-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylquinoline.
What is the SMILES notation for 6-chloro-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylquinoline?
The canonical SMILES for 6-chloro-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylquinoline is Cc1cc(Sc2cccc(C(F)(F)F)c2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylquinoline?
The InChIKey is RCFDHOODYAHYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NS/c1-10-7-16(22-15-6-5-12(18)9-14(10)15)23-13-4-2-3-11(8-13)17(19,20)21/h2-9H,1H3.
What are the key properties of 6-chloro-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylquinoline?
6-chloro-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylquinoline has a molecular weight of 353.80 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylquinoline is sourced from PubChem (CID 3850731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).