1H-indole-2,3-dione;methylsulfinylmethane

C10H11NO3S — CID 89487830

IUPAC1H-indole-2,3-dione;methylsulfinylmethane
SMILESCS(C)=O.O=C1Nc2ccccc2C1=O
InChIInChI=1S/C8H5NO2.C2H6OS/c10-7-5-3-1-2-4-6(5)9-8(7)11;1-4(2)3/h1-4H,(H,9,10,11);1-2H3
InChIKeyAEOVANKVABHANY-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.82
Rot. Bonds

About 1H-indole-2,3-dione;methylsulfinylmethane

1H-indole-2,3-dione;methylsulfinylmethane (PubChem CID 89487830) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1H-indole-2,3-dione;methylsulfinylmethane.

Molecular Properties

Compound Name1H-indole-2,3-dione;methylsulfinylmethane
PubChem CID89487830
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name1H-indole-2,3-dione;methylsulfinylmethane
SMILESCS(C)=O.O=C1Nc2ccccc2C1=O
InChIInChI=1S/C8H5NO2.C2H6OS/c10-7-5-3-1-2-4-6(5)9-8(7)11;1-4(2)3/h1-4H,(H,9,10,11);1-2H3
InChIKeyAEOVANKVABHANY-UHFFFAOYSA-N
XLogP0.82
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-indole-2,3-dione;methylsulfinylmethane?
The IUPAC name of 1H-indole-2,3-dione;methylsulfinylmethane (CID 89487830) is 1H-indole-2,3-dione;methylsulfinylmethane.
What is the SMILES notation for 1H-indole-2,3-dione;methylsulfinylmethane?
The canonical SMILES for 1H-indole-2,3-dione;methylsulfinylmethane is CS(C)=O.O=C1Nc2ccccc2C1=O.
What is the InChIKey of 1H-indole-2,3-dione;methylsulfinylmethane?
The InChIKey is AEOVANKVABHANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2.C2H6OS/c10-7-5-3-1-2-4-6(5)9-8(7)11;1-4(2)3/h1-4H,(H,9,10,11);1-2H3.
What are the key properties of 1H-indole-2,3-dione;methylsulfinylmethane?
1H-indole-2,3-dione;methylsulfinylmethane has a molecular weight of 225.27 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole-2,3-dione;methylsulfinylmethane is sourced from PubChem (CID 89487830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).