3-aminobenzo[f][1]benzothiole-4,9-dione

C12H7NO2S — CID 44819408

IUPAC3-aminobenzo[f][1]benzothiole-4,9-dione
SMILESNc1csc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C12H7NO2S/c13-8-5-16-12-9(8)10(14)6-3-1-2-4-7(6)11(12)15/h1-5H,13H2
InChIKeyJTCFLDLQZKDKDY-UHFFFAOYSA-N
MW229.26 g/mol
LogP2.11
Rot. Bonds

About 3-aminobenzo[f][1]benzothiole-4,9-dione

3-aminobenzo[f][1]benzothiole-4,9-dione (PubChem CID 44819408) has the molecular formula C12H7NO2S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-aminobenzo[f][1]benzothiole-4,9-dione.

Molecular Properties

Compound Name3-aminobenzo[f][1]benzothiole-4,9-dione
PubChem CID44819408
Molecular FormulaC12H7NO2S
Molecular Weight229.26 g/mol
Exact Mass229.02
IUPAC Name3-aminobenzo[f][1]benzothiole-4,9-dione
SMILESNc1csc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C12H7NO2S/c13-8-5-16-12-9(8)10(14)6-3-1-2-4-7(6)11(12)15/h1-5H,13H2
InChIKeyJTCFLDLQZKDKDY-UHFFFAOYSA-N
XLogP2.11
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-aminobenzo[f][1]benzothiole-4,9-dione?
The IUPAC name of 3-aminobenzo[f][1]benzothiole-4,9-dione (CID 44819408) is 3-aminobenzo[f][1]benzothiole-4,9-dione.
What is the SMILES notation for 3-aminobenzo[f][1]benzothiole-4,9-dione?
The canonical SMILES for 3-aminobenzo[f][1]benzothiole-4,9-dione is Nc1csc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-aminobenzo[f][1]benzothiole-4,9-dione?
The InChIKey is JTCFLDLQZKDKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO2S/c13-8-5-16-12-9(8)10(14)6-3-1-2-4-7(6)11(12)15/h1-5H,13H2.
What are the key properties of 3-aminobenzo[f][1]benzothiole-4,9-dione?
3-aminobenzo[f][1]benzothiole-4,9-dione has a molecular weight of 229.26 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzo[f][1]benzothiole-4,9-dione is sourced from PubChem (CID 44819408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).