3-ethoxy-9-fluoro-6H-benzo[b][1]benzothiepin-5-one

C16H13FO2S — CID 12946445

IUPAC3-ethoxy-9-fluoro-6H-benzo[b][1]benzothiepin-5-one
SMILESCCOc1ccc2c(c1)C(=O)Cc1ccc(F)cc1S2
InChIInChI=1S/C16H13FO2S/c1-2-19-12-5-6-15-13(9-12)14(18)7-10-3-4-11(17)8-16(10)20-15/h3-6,8-9H,2,7H2,1H3
InChIKeyJFXRIWBQCFSVQQ-UHFFFAOYSA-N
MW288.34 g/mol
LogP4.11
Rot. Bonds2

About 3-ethoxy-9-fluoro-6H-benzo[b][1]benzothiepin-5-one

3-ethoxy-9-fluoro-6H-benzo[b][1]benzothiepin-5-one (PubChem CID 12946445) has the molecular formula C16H13FO2S and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-ethoxy-9-fluoro-6H-benzo[b][1]benzothiepin-5-one.

Molecular Properties

Compound Name3-ethoxy-9-fluoro-6H-benzo[b][1]benzothiepin-5-one
PubChem CID12946445
Molecular FormulaC16H13FO2S
Molecular Weight288.34 g/mol
Exact Mass288.06
IUPAC Name3-ethoxy-9-fluoro-6H-benzo[b][1]benzothiepin-5-one
SMILESCCOc1ccc2c(c1)C(=O)Cc1ccc(F)cc1S2
InChIInChI=1S/C16H13FO2S/c1-2-19-12-5-6-15-13(9-12)14(18)7-10-3-4-11(17)8-16(10)20-15/h3-6,8-9H,2,7H2,1H3
InChIKeyJFXRIWBQCFSVQQ-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-9-fluoro-6H-benzo[b][1]benzothiepin-5-one?
The IUPAC name of 3-ethoxy-9-fluoro-6H-benzo[b][1]benzothiepin-5-one (CID 12946445) is 3-ethoxy-9-fluoro-6H-benzo[b][1]benzothiepin-5-one.
What is the SMILES notation for 3-ethoxy-9-fluoro-6H-benzo[b][1]benzothiepin-5-one?
The canonical SMILES for 3-ethoxy-9-fluoro-6H-benzo[b][1]benzothiepin-5-one is CCOc1ccc2c(c1)C(=O)Cc1ccc(F)cc1S2.
What is the InChIKey of 3-ethoxy-9-fluoro-6H-benzo[b][1]benzothiepin-5-one?
The InChIKey is JFXRIWBQCFSVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO2S/c1-2-19-12-5-6-15-13(9-12)14(18)7-10-3-4-11(17)8-16(10)20-15/h3-6,8-9H,2,7H2,1H3.
What are the key properties of 3-ethoxy-9-fluoro-6H-benzo[b][1]benzothiepin-5-one?
3-ethoxy-9-fluoro-6H-benzo[b][1]benzothiepin-5-one has a molecular weight of 288.34 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-9-fluoro-6H-benzo[b][1]benzothiepin-5-one is sourced from PubChem (CID 12946445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).