2-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]acetic acid

C11H9NO4S — CID 54677164

IUPAC2-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1c(O)c2ccccc2[nH]c1=O
InChIInChI=1S/C11H9NO4S/c13-8(14)5-17-10-9(15)6-3-1-2-4-7(6)12-11(10)16/h1-4H,5H2,(H,13,14)(H2,12,15,16)
InChIKeyQFXOENBFOOHHKT-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.41
Rot. Bonds3

About 2-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]acetic acid

2-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]acetic acid (PubChem CID 54677164) has the molecular formula C11H9NO4S and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]acetic acid
PubChem CID54677164
Molecular FormulaC11H9NO4S
Molecular Weight251.26 g/mol
Exact Mass251.03
IUPAC Name2-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1c(O)c2ccccc2[nH]c1=O
InChIInChI=1S/C11H9NO4S/c13-8(14)5-17-10-9(15)6-3-1-2-4-7(6)12-11(10)16/h1-4H,5H2,(H,13,14)(H2,12,15,16)
InChIKeyQFXOENBFOOHHKT-UHFFFAOYSA-N
XLogP1.41
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]acetic acid (CID 54677164) is 2-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]acetic acid is O=C(O)CSc1c(O)c2ccccc2[nH]c1=O.
What is the InChIKey of 2-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]acetic acid?
The InChIKey is QFXOENBFOOHHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S/c13-8(14)5-17-10-9(15)6-3-1-2-4-7(6)12-11(10)16/h1-4H,5H2,(H,13,14)(H2,12,15,16).
What are the key properties of 2-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]acetic acid?
2-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]acetic acid has a molecular weight of 251.26 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 54677164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).