6-fluoro-5,8-dimethylbenzo[f][2]benzothiole-4,9-dione

C14H9FO2S — CID 130209569

IUPAC6-fluoro-5,8-dimethylbenzo[f][2]benzothiole-4,9-dione
SMILESCc1cc(F)c(C)c2c1C(=O)c1cscc1C2=O
InChIInChI=1S/C14H9FO2S/c1-6-3-10(15)7(2)12-11(6)13(16)8-4-18-5-9(8)14(12)17/h3-5H,1-2H3
InChIKeyMJYKDXVVWHOGJM-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.28
Rot. Bonds

About 6-fluoro-5,8-dimethylbenzo[f][2]benzothiole-4,9-dione

6-fluoro-5,8-dimethylbenzo[f][2]benzothiole-4,9-dione (PubChem CID 130209569) has the molecular formula C14H9FO2S and a molecular weight of 260.29 g/mol. Its IUPAC name is 6-fluoro-5,8-dimethylbenzo[f][2]benzothiole-4,9-dione.

Molecular Properties

Compound Name6-fluoro-5,8-dimethylbenzo[f][2]benzothiole-4,9-dione
PubChem CID130209569
Molecular FormulaC14H9FO2S
Molecular Weight260.29 g/mol
Exact Mass260.03
IUPAC Name6-fluoro-5,8-dimethylbenzo[f][2]benzothiole-4,9-dione
SMILESCc1cc(F)c(C)c2c1C(=O)c1cscc1C2=O
InChIInChI=1S/C14H9FO2S/c1-6-3-10(15)7(2)12-11(6)13(16)8-4-18-5-9(8)14(12)17/h3-5H,1-2H3
InChIKeyMJYKDXVVWHOGJM-UHFFFAOYSA-N
XLogP3.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-fluoro-5,8-dimethylbenzo[f][2]benzothiole-4,9-dione?
The IUPAC name of 6-fluoro-5,8-dimethylbenzo[f][2]benzothiole-4,9-dione (CID 130209569) is 6-fluoro-5,8-dimethylbenzo[f][2]benzothiole-4,9-dione.
What is the SMILES notation for 6-fluoro-5,8-dimethylbenzo[f][2]benzothiole-4,9-dione?
The canonical SMILES for 6-fluoro-5,8-dimethylbenzo[f][2]benzothiole-4,9-dione is Cc1cc(F)c(C)c2c1C(=O)c1cscc1C2=O.
What is the InChIKey of 6-fluoro-5,8-dimethylbenzo[f][2]benzothiole-4,9-dione?
The InChIKey is MJYKDXVVWHOGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FO2S/c1-6-3-10(15)7(2)12-11(6)13(16)8-4-18-5-9(8)14(12)17/h3-5H,1-2H3.
What are the key properties of 6-fluoro-5,8-dimethylbenzo[f][2]benzothiole-4,9-dione?
6-fluoro-5,8-dimethylbenzo[f][2]benzothiole-4,9-dione has a molecular weight of 260.29 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5,8-dimethylbenzo[f][2]benzothiole-4,9-dione is sourced from PubChem (CID 130209569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).