benzo[e][1]benzothiole-4,5-dione

C12H6O2S — CID 138373780

IUPACbenzo[e][1]benzothiole-4,5-dione
SMILESO=C1C(=O)c2sccc2-c2ccccc21
InChIInChI=1S/C12H6O2S/c13-10-8-4-2-1-3-7(8)9-5-6-15-12(9)11(10)14/h1-6H
InChIKeyJHERLNVUULGPQE-UHFFFAOYSA-N
MW214.25 g/mol
LogP2.79
Rot. Bonds

About benzo[e][1]benzothiole-4,5-dione

benzo[e][1]benzothiole-4,5-dione (PubChem CID 138373780) has the molecular formula C12H6O2S and a molecular weight of 214.25 g/mol. Its IUPAC name is benzo[e][1]benzothiole-4,5-dione.

Molecular Properties

Compound Namebenzo[e][1]benzothiole-4,5-dione
PubChem CID138373780
Molecular FormulaC12H6O2S
Molecular Weight214.25 g/mol
Exact Mass214.01
IUPAC Namebenzo[e][1]benzothiole-4,5-dione
SMILESO=C1C(=O)c2sccc2-c2ccccc21
InChIInChI=1S/C12H6O2S/c13-10-8-4-2-1-3-7(8)9-5-6-15-12(9)11(10)14/h1-6H
InChIKeyJHERLNVUULGPQE-UHFFFAOYSA-N
XLogP2.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzo[e][1]benzothiole-4,5-dione?
The IUPAC name of benzo[e][1]benzothiole-4,5-dione (CID 138373780) is benzo[e][1]benzothiole-4,5-dione.
What is the SMILES notation for benzo[e][1]benzothiole-4,5-dione?
The canonical SMILES for benzo[e][1]benzothiole-4,5-dione is O=C1C(=O)c2sccc2-c2ccccc21.
What is the InChIKey of benzo[e][1]benzothiole-4,5-dione?
The InChIKey is JHERLNVUULGPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6O2S/c13-10-8-4-2-1-3-7(8)9-5-6-15-12(9)11(10)14/h1-6H.
What are the key properties of benzo[e][1]benzothiole-4,5-dione?
benzo[e][1]benzothiole-4,5-dione has a molecular weight of 214.25 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[e][1]benzothiole-4,5-dione is sourced from PubChem (CID 138373780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).