9-fluoro-3-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-one

C15H11FO3S — CID 20642530

IUPAC9-fluoro-3-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-one
SMILESCc1ccc2c(c1)S(=O)(=O)Cc1ccc(F)cc1C2=O
InChIInChI=1S/C15H11FO3S/c1-9-2-5-12-14(6-9)20(18,19)8-10-3-4-11(16)7-13(10)15(12)17/h2-7H,8H2,1H3
InChIKeyOFENJUBHVVCNEI-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.65
Rot. Bonds

About 9-fluoro-3-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-one

9-fluoro-3-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-one (PubChem CID 20642530) has the molecular formula C15H11FO3S and a molecular weight of 290.32 g/mol. Its IUPAC name is 9-fluoro-3-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-one.

Molecular Properties

Compound Name9-fluoro-3-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-one
PubChem CID20642530
Molecular FormulaC15H11FO3S
Molecular Weight290.32 g/mol
Exact Mass290.04
IUPAC Name9-fluoro-3-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-one
SMILESCc1ccc2c(c1)S(=O)(=O)Cc1ccc(F)cc1C2=O
InChIInChI=1S/C15H11FO3S/c1-9-2-5-12-14(6-9)20(18,19)8-10-3-4-11(16)7-13(10)15(12)17/h2-7H,8H2,1H3
InChIKeyOFENJUBHVVCNEI-UHFFFAOYSA-N
XLogP2.65
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-3-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-one?
The IUPAC name of 9-fluoro-3-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-one (CID 20642530) is 9-fluoro-3-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-one.
What is the SMILES notation for 9-fluoro-3-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-one?
The canonical SMILES for 9-fluoro-3-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-one is Cc1ccc2c(c1)S(=O)(=O)Cc1ccc(F)cc1C2=O.
What is the InChIKey of 9-fluoro-3-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-one?
The InChIKey is OFENJUBHVVCNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO3S/c1-9-2-5-12-14(6-9)20(18,19)8-10-3-4-11(16)7-13(10)15(12)17/h2-7H,8H2,1H3.
What are the key properties of 9-fluoro-3-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-one?
9-fluoro-3-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-one has a molecular weight of 290.32 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-3-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-one is sourced from PubChem (CID 20642530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).