3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol

C16H15FOS — CID 15581165

IUPAC3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
SMILESCCc1ccc2c(c1)C(O)Cc1ccc(F)cc1S2
InChIInChI=1S/C16H15FOS/c1-2-10-3-6-15-13(7-10)14(18)8-11-4-5-12(17)9-16(11)19-15/h3-7,9,14,18H,2,8H2,1H3
InChIKeyQGVOIRAGJFDQOB-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.13
Rot. Bonds1

About 3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol

3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol (PubChem CID 15581165) has the molecular formula C16H15FOS and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol.

Molecular Properties

Compound Name3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
PubChem CID15581165
Molecular FormulaC16H15FOS
Molecular Weight274.36 g/mol
Exact Mass274.08
IUPAC Name3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
SMILESCCc1ccc2c(c1)C(O)Cc1ccc(F)cc1S2
InChIInChI=1S/C16H15FOS/c1-2-10-3-6-15-13(7-10)14(18)8-11-4-5-12(17)9-16(11)19-15/h3-7,9,14,18H,2,8H2,1H3
InChIKeyQGVOIRAGJFDQOB-UHFFFAOYSA-N
XLogP4.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
The IUPAC name of 3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol (CID 15581165) is 3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol.
What is the SMILES notation for 3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
The canonical SMILES for 3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol is CCc1ccc2c(c1)C(O)Cc1ccc(F)cc1S2.
What is the InChIKey of 3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
The InChIKey is QGVOIRAGJFDQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FOS/c1-2-10-3-6-15-13(7-10)14(18)8-11-4-5-12(17)9-16(11)19-15/h3-7,9,14,18H,2,8H2,1H3.
What are the key properties of 3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol has a molecular weight of 274.36 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol is sourced from PubChem (CID 15581165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).