2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one

C16H14O2S — CID 56980168

IUPAC2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one
SMILESO=C1Cc2ccccc2Sc2cc(CCO)ccc21
InChIInChI=1S/C16H14O2S/c17-8-7-11-5-6-13-14(18)10-12-3-1-2-4-15(12)19-16(13)9-11/h1-6,9,17H,7-8,10H2
InChIKeyIEQUMCOKLQSWJZ-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.11
Rot. Bonds2

About 2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one

2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one (PubChem CID 56980168) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one
PubChem CID56980168
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC Name2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one
SMILESO=C1Cc2ccccc2Sc2cc(CCO)ccc21
InChIInChI=1S/C16H14O2S/c17-8-7-11-5-6-13-14(18)10-12-3-1-2-4-15(12)19-16(13)9-11/h1-6,9,17H,7-8,10H2
InChIKeyIEQUMCOKLQSWJZ-UHFFFAOYSA-N
XLogP3.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one?
The IUPAC name of 2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one (CID 56980168) is 2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one?
The canonical SMILES for 2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one is O=C1Cc2ccccc2Sc2cc(CCO)ccc21.
What is the InChIKey of 2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one?
The InChIKey is IEQUMCOKLQSWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S/c17-8-7-11-5-6-13-14(18)10-12-3-1-2-4-15(12)19-16(13)9-11/h1-6,9,17H,7-8,10H2.
What are the key properties of 2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one?
2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one has a molecular weight of 270.35 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one is sourced from PubChem (CID 56980168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).