2-(5,8-difluoro-2-methylquinolin-4-yl)sulfanylacetic acid

C12H9F2NO2S — CID 54772787

IUPAC2-(5,8-difluoro-2-methylquinolin-4-yl)sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)c2c(F)ccc(F)c2n1
InChIInChI=1S/C12H9F2NO2S/c1-6-4-9(18-5-10(16)17)11-7(13)2-3-8(14)12(11)15-6/h2-4H,5H2,1H3,(H,16,17)
InChIKeyXSJILTONZMEVAK-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.00
Rot. Bonds3

About 2-(5,8-difluoro-2-methylquinolin-4-yl)sulfanylacetic acid

2-(5,8-difluoro-2-methylquinolin-4-yl)sulfanylacetic acid (PubChem CID 54772787) has the molecular formula C12H9F2NO2S and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-(5,8-difluoro-2-methylquinolin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(5,8-difluoro-2-methylquinolin-4-yl)sulfanylacetic acid
PubChem CID54772787
Molecular FormulaC12H9F2NO2S
Molecular Weight269.27 g/mol
Exact Mass269.03
IUPAC Name2-(5,8-difluoro-2-methylquinolin-4-yl)sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)c2c(F)ccc(F)c2n1
InChIInChI=1S/C12H9F2NO2S/c1-6-4-9(18-5-10(16)17)11-7(13)2-3-8(14)12(11)15-6/h2-4H,5H2,1H3,(H,16,17)
InChIKeyXSJILTONZMEVAK-UHFFFAOYSA-N
XLogP3.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5,8-difluoro-2-methylquinolin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(5,8-difluoro-2-methylquinolin-4-yl)sulfanylacetic acid (CID 54772787) is 2-(5,8-difluoro-2-methylquinolin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(5,8-difluoro-2-methylquinolin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(5,8-difluoro-2-methylquinolin-4-yl)sulfanylacetic acid is Cc1cc(SCC(=O)O)c2c(F)ccc(F)c2n1.
What is the InChIKey of 2-(5,8-difluoro-2-methylquinolin-4-yl)sulfanylacetic acid?
The InChIKey is XSJILTONZMEVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO2S/c1-6-4-9(18-5-10(16)17)11-7(13)2-3-8(14)12(11)15-6/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 2-(5,8-difluoro-2-methylquinolin-4-yl)sulfanylacetic acid?
2-(5,8-difluoro-2-methylquinolin-4-yl)sulfanylacetic acid has a molecular weight of 269.27 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,8-difluoro-2-methylquinolin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 54772787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).