6-methylsulfanyl-3-oxo-1H-isoindole-2-carboxylic acid

C10H9NO3S — CID 129205286

IUPAC6-methylsulfanyl-3-oxo-1H-isoindole-2-carboxylic acid
SMILESCSc1ccc2c(c1)CN(C(=O)O)C2=O
InChIInChI=1S/C10H9NO3S/c1-15-7-2-3-8-6(4-7)5-11(9(8)12)10(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKeySCYUGMQGLQJVHE-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.04
Rot. Bonds1

About 6-methylsulfanyl-3-oxo-1H-isoindole-2-carboxylic acid

6-methylsulfanyl-3-oxo-1H-isoindole-2-carboxylic acid (PubChem CID 129205286) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is 6-methylsulfanyl-3-oxo-1H-isoindole-2-carboxylic acid.

Molecular Properties

Compound Name6-methylsulfanyl-3-oxo-1H-isoindole-2-carboxylic acid
PubChem CID129205286
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Name6-methylsulfanyl-3-oxo-1H-isoindole-2-carboxylic acid
SMILESCSc1ccc2c(c1)CN(C(=O)O)C2=O
InChIInChI=1S/C10H9NO3S/c1-15-7-2-3-8-6(4-7)5-11(9(8)12)10(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKeySCYUGMQGLQJVHE-UHFFFAOYSA-N
XLogP2.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-3-oxo-1H-isoindole-2-carboxylic acid?
The IUPAC name of 6-methylsulfanyl-3-oxo-1H-isoindole-2-carboxylic acid (CID 129205286) is 6-methylsulfanyl-3-oxo-1H-isoindole-2-carboxylic acid.
What is the SMILES notation for 6-methylsulfanyl-3-oxo-1H-isoindole-2-carboxylic acid?
The canonical SMILES for 6-methylsulfanyl-3-oxo-1H-isoindole-2-carboxylic acid is CSc1ccc2c(c1)CN(C(=O)O)C2=O.
What is the InChIKey of 6-methylsulfanyl-3-oxo-1H-isoindole-2-carboxylic acid?
The InChIKey is SCYUGMQGLQJVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c1-15-7-2-3-8-6(4-7)5-11(9(8)12)10(13)14/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of 6-methylsulfanyl-3-oxo-1H-isoindole-2-carboxylic acid?
6-methylsulfanyl-3-oxo-1H-isoindole-2-carboxylic acid has a molecular weight of 223.25 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-3-oxo-1H-isoindole-2-carboxylic acid is sourced from PubChem (CID 129205286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).