3-phenylbenzo[g][1]benzothiole-4,5-dione

C18H10O2S — CID 45481552

IUPAC3-phenylbenzo[g][1]benzothiole-4,5-dione
SMILESO=C1C(=O)c2c(-c3ccccc3)csc2-c2ccccc21
InChIInChI=1S/C18H10O2S/c19-16-12-8-4-5-9-13(12)18-15(17(16)20)14(10-21-18)11-6-2-1-3-7-11/h1-10H
InChIKeyMMNLFOIGBHRWFE-UHFFFAOYSA-N
MW290.34 g/mol
LogP4.46
Rot. Bonds1

About 3-phenylbenzo[g][1]benzothiole-4,5-dione

3-phenylbenzo[g][1]benzothiole-4,5-dione (PubChem CID 45481552) has the molecular formula C18H10O2S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-phenylbenzo[g][1]benzothiole-4,5-dione.

Molecular Properties

Compound Name3-phenylbenzo[g][1]benzothiole-4,5-dione
PubChem CID45481552
Molecular FormulaC18H10O2S
Molecular Weight290.34 g/mol
Exact Mass290.04
IUPAC Name3-phenylbenzo[g][1]benzothiole-4,5-dione
SMILESO=C1C(=O)c2c(-c3ccccc3)csc2-c2ccccc21
InChIInChI=1S/C18H10O2S/c19-16-12-8-4-5-9-13(12)18-15(17(16)20)14(10-21-18)11-6-2-1-3-7-11/h1-10H
InChIKeyMMNLFOIGBHRWFE-UHFFFAOYSA-N
XLogP4.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 54.46
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 3-phenylbenzo[g][1]benzothiole-4,5-dione?
The IUPAC name of 3-phenylbenzo[g][1]benzothiole-4,5-dione (CID 45481552) is 3-phenylbenzo[g][1]benzothiole-4,5-dione.
What is the SMILES notation for 3-phenylbenzo[g][1]benzothiole-4,5-dione?
The canonical SMILES for 3-phenylbenzo[g][1]benzothiole-4,5-dione is O=C1C(=O)c2c(-c3ccccc3)csc2-c2ccccc21.
What is the InChIKey of 3-phenylbenzo[g][1]benzothiole-4,5-dione?
The InChIKey is MMNLFOIGBHRWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O2S/c19-16-12-8-4-5-9-13(12)18-15(17(16)20)14(10-21-18)11-6-2-1-3-7-11/h1-10H.
What are the key properties of 3-phenylbenzo[g][1]benzothiole-4,5-dione?
3-phenylbenzo[g][1]benzothiole-4,5-dione has a molecular weight of 290.34 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylbenzo[g][1]benzothiole-4,5-dione is sourced from PubChem (CID 45481552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).