3-(1,1-dioxothiolan-3-yl)imino-1H-indol-2-one

C12H12N2O3S — CID 135411928

IUPAC3-(1,1-dioxothiolan-3-yl)imino-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=N/C1CCS(=O)(=O)C1
InChIInChI=1S/C12H12N2O3S/c15-12-11(9-3-1-2-4-10(9)14-12)13-8-5-6-18(16,17)7-8/h1-4,8H,5-7H2,(H,13,14,15)
InChIKeyBXYIRMQFJXNCTF-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.61
Rot. Bonds1

About 3-(1,1-dioxothiolan-3-yl)imino-1H-indol-2-one

3-(1,1-dioxothiolan-3-yl)imino-1H-indol-2-one (PubChem CID 135411928) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)imino-1H-indol-2-one.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)imino-1H-indol-2-one
PubChem CID135411928
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-(1,1-dioxothiolan-3-yl)imino-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=N/C1CCS(=O)(=O)C1
InChIInChI=1S/C12H12N2O3S/c15-12-11(9-3-1-2-4-10(9)14-12)13-8-5-6-18(16,17)7-8/h1-4,8H,5-7H2,(H,13,14,15)
InChIKeyBXYIRMQFJXNCTF-UHFFFAOYSA-N
XLogP0.61
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)imino-1H-indol-2-one?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)imino-1H-indol-2-one (CID 135411928) is 3-(1,1-dioxothiolan-3-yl)imino-1H-indol-2-one.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)imino-1H-indol-2-one?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)imino-1H-indol-2-one is O=C1Nc2ccccc2/C1=N/C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)imino-1H-indol-2-one?
The InChIKey is BXYIRMQFJXNCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c15-12-11(9-3-1-2-4-10(9)14-12)13-8-5-6-18(16,17)7-8/h1-4,8H,5-7H2,(H,13,14,15).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)imino-1H-indol-2-one?
3-(1,1-dioxothiolan-3-yl)imino-1H-indol-2-one has a molecular weight of 264.31 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)imino-1H-indol-2-one is sourced from PubChem (CID 135411928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).