2-isoquinolin-1-ylsulfanylacetic acid

C11H9NO2S — CID 1115922

IUPAC2-isoquinolin-1-ylsulfanylacetic acid
SMILESO=C(O)CSc1nccc2ccccc12
InChIInChI=1S/C11H9NO2S/c13-10(14)7-15-11-9-4-2-1-3-8(9)5-6-12-11/h1-6H,7H2,(H,13,14)
InChIKeyPISYQRRSPUEVQL-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.41
Rot. Bonds3

About 2-isoquinolin-1-ylsulfanylacetic acid

2-isoquinolin-1-ylsulfanylacetic acid (PubChem CID 1115922) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 2-isoquinolin-1-ylsulfanylacetic acid.

Molecular Properties

Compound Name2-isoquinolin-1-ylsulfanylacetic acid
PubChem CID1115922
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name2-isoquinolin-1-ylsulfanylacetic acid
SMILESO=C(O)CSc1nccc2ccccc12
InChIInChI=1S/C11H9NO2S/c13-10(14)7-15-11-9-4-2-1-3-8(9)5-6-12-11/h1-6H,7H2,(H,13,14)
InChIKeyPISYQRRSPUEVQL-UHFFFAOYSA-N
XLogP2.41
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-1-ylsulfanylacetic acid?
The IUPAC name of 2-isoquinolin-1-ylsulfanylacetic acid (CID 1115922) is 2-isoquinolin-1-ylsulfanylacetic acid.
What is the SMILES notation for 2-isoquinolin-1-ylsulfanylacetic acid?
The canonical SMILES for 2-isoquinolin-1-ylsulfanylacetic acid is O=C(O)CSc1nccc2ccccc12.
What is the InChIKey of 2-isoquinolin-1-ylsulfanylacetic acid?
The InChIKey is PISYQRRSPUEVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c13-10(14)7-15-11-9-4-2-1-3-8(9)5-6-12-11/h1-6H,7H2,(H,13,14).
What are the key properties of 2-isoquinolin-1-ylsulfanylacetic acid?
2-isoquinolin-1-ylsulfanylacetic acid has a molecular weight of 219.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-1-ylsulfanylacetic acid is sourced from PubChem (CID 1115922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).