3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-quinolin-2-one

C17H11ClF3NOS — CID 8853238

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-quinolin-2-one
SMILESCc1c(Sc2ccc(Cl)c(C(F)(F)F)c2)c(=O)[nH]c2ccccc12
InChIInChI=1S/C17H11ClF3NOS/c1-9-11-4-2-3-5-14(11)22-16(23)15(9)24-10-6-7-13(18)12(8-10)17(19,20)21/h2-8H,1H3,(H,22,23)
InChIKeyVYPAEJCGCSVFQZ-UHFFFAOYSA-N
MW369.80 g/mol
LogP5.66
Rot. Bonds2

About 3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-quinolin-2-one

3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-quinolin-2-one (PubChem CID 8853238) has the molecular formula C17H11ClF3NOS and a molecular weight of 369.80 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-quinolin-2-one
PubChem CID8853238
Molecular FormulaC17H11ClF3NOS
Molecular Weight369.80 g/mol
Exact Mass369.02
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-quinolin-2-one
SMILESCc1c(Sc2ccc(Cl)c(C(F)(F)F)c2)c(=O)[nH]c2ccccc12
InChIInChI=1S/C17H11ClF3NOS/c1-9-11-4-2-3-5-14(11)22-16(23)15(9)24-10-6-7-13(18)12(8-10)17(19,20)21/h2-8H,1H3,(H,22,23)
InChIKeyVYPAEJCGCSVFQZ-UHFFFAOYSA-N
XLogP5.66
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.80
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-quinolin-2-one (CID 8853238) is 3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-quinolin-2-one is Cc1c(Sc2ccc(Cl)c(C(F)(F)F)c2)c(=O)[nH]c2ccccc12.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-quinolin-2-one?
The InChIKey is VYPAEJCGCSVFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NOS/c1-9-11-4-2-3-5-14(11)22-16(23)15(9)24-10-6-7-13(18)12(8-10)17(19,20)21/h2-8H,1H3,(H,22,23).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-quinolin-2-one?
3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-quinolin-2-one has a molecular weight of 369.80 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-quinolin-2-one is sourced from PubChem (CID 8853238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).