2,2-dioxo-1,3,4,9-tetrahydrobenzo[f][2]benzothiole-5,8-dione

C12H10O4S — CID 10377412

IUPAC2,2-dioxo-1,3,4,9-tetrahydrobenzo[f][2]benzothiole-5,8-dione
SMILESO=C1C=CC(=O)C2=C1CC1=C(C2)CS(=O)(=O)C1
InChIInChI=1S/C12H10O4S/c13-11-1-2-12(14)10-4-8-6-17(15,16)5-7(8)3-9(10)11/h1-2H,3-6H2
InChIKeyFWQTXYQPHROITA-UHFFFAOYSA-N
MW250.27 g/mol
LogP0.51
Rot. Bonds

About 2,2-dioxo-1,3,4,9-tetrahydrobenzo[f][2]benzothiole-5,8-dione

2,2-dioxo-1,3,4,9-tetrahydrobenzo[f][2]benzothiole-5,8-dione (PubChem CID 10377412) has the molecular formula C12H10O4S and a molecular weight of 250.27 g/mol. Its IUPAC name is 2,2-dioxo-1,3,4,9-tetrahydrobenzo[f][2]benzothiole-5,8-dione.

Molecular Properties

Compound Name2,2-dioxo-1,3,4,9-tetrahydrobenzo[f][2]benzothiole-5,8-dione
PubChem CID10377412
Molecular FormulaC12H10O4S
Molecular Weight250.27 g/mol
Exact Mass250.03
IUPAC Name2,2-dioxo-1,3,4,9-tetrahydrobenzo[f][2]benzothiole-5,8-dione
SMILESO=C1C=CC(=O)C2=C1CC1=C(C2)CS(=O)(=O)C1
InChIInChI=1S/C12H10O4S/c13-11-1-2-12(14)10-4-8-6-17(15,16)5-7(8)3-9(10)11/h1-2H,3-6H2
InChIKeyFWQTXYQPHROITA-UHFFFAOYSA-N
XLogP0.51
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-1,3,4,9-tetrahydrobenzo[f][2]benzothiole-5,8-dione?
The IUPAC name of 2,2-dioxo-1,3,4,9-tetrahydrobenzo[f][2]benzothiole-5,8-dione (CID 10377412) is 2,2-dioxo-1,3,4,9-tetrahydrobenzo[f][2]benzothiole-5,8-dione.
What is the SMILES notation for 2,2-dioxo-1,3,4,9-tetrahydrobenzo[f][2]benzothiole-5,8-dione?
The canonical SMILES for 2,2-dioxo-1,3,4,9-tetrahydrobenzo[f][2]benzothiole-5,8-dione is O=C1C=CC(=O)C2=C1CC1=C(C2)CS(=O)(=O)C1.
What is the InChIKey of 2,2-dioxo-1,3,4,9-tetrahydrobenzo[f][2]benzothiole-5,8-dione?
The InChIKey is FWQTXYQPHROITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S/c13-11-1-2-12(14)10-4-8-6-17(15,16)5-7(8)3-9(10)11/h1-2H,3-6H2.
What are the key properties of 2,2-dioxo-1,3,4,9-tetrahydrobenzo[f][2]benzothiole-5,8-dione?
2,2-dioxo-1,3,4,9-tetrahydrobenzo[f][2]benzothiole-5,8-dione has a molecular weight of 250.27 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-1,3,4,9-tetrahydrobenzo[f][2]benzothiole-5,8-dione is sourced from PubChem (CID 10377412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).