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

C16H15FOS2 — CID 12946449

IUPAC3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
SMILESCCSc1ccc2c(c1)C(O)Cc1ccc(F)cc1S2
InChIInChI=1S/C16H15FOS2/c1-2-19-12-5-6-15-13(9-12)14(18)7-10-3-4-11(17)8-16(10)20-15/h3-6,8-9,14,18H,2,7H2,1H3
InChIKeyVMMZBYNSUZZPFZ-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.68
Rot. Bonds2

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

3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol (PubChem CID 12946449) has the molecular formula C16H15FOS2 and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol.

Molecular Properties

Compound Name3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
PubChem CID12946449
Molecular FormulaC16H15FOS2
Molecular Weight306.43 g/mol
Exact Mass306.05
IUPAC Name3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
SMILESCCSc1ccc2c(c1)C(O)Cc1ccc(F)cc1S2
InChIInChI=1S/C16H15FOS2/c1-2-19-12-5-6-15-13(9-12)14(18)7-10-3-4-11(17)8-16(10)20-15/h3-6,8-9,14,18H,2,7H2,1H3
InChIKeyVMMZBYNSUZZPFZ-UHFFFAOYSA-N
XLogP4.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
The IUPAC name of 3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol (CID 12946449) is 3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol.
What is the SMILES notation for 3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
The canonical SMILES for 3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol is CCSc1ccc2c(c1)C(O)Cc1ccc(F)cc1S2.
What is the InChIKey of 3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
The InChIKey is VMMZBYNSUZZPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FOS2/c1-2-19-12-5-6-15-13(9-12)14(18)7-10-3-4-11(17)8-16(10)20-15/h3-6,8-9,14,18H,2,7H2,1H3.
What are the key properties of 3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol has a molecular weight of 306.43 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-ol is sourced from PubChem (CID 12946449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).