1-(2,4-dihydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone

C16H14O3S — CID 15512540

IUPAC1-(2,4-dihydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone
SMILESCC(=O)c1c(O)cc2c(c1O)CCc1ccccc1S2
InChIInChI=1S/C16H14O3S/c1-9(17)15-12(18)8-14-11(16(15)19)7-6-10-4-2-3-5-13(10)20-14/h2-5,8,18-19H,6-7H2,1H3
InChIKeyWJVDIMDWLOIHMK-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.55
Rot. Bonds1

About 1-(2,4-dihydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone

1-(2,4-dihydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone (PubChem CID 15512540) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone.

Molecular Properties

Compound Name1-(2,4-dihydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone
PubChem CID15512540
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name1-(2,4-dihydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone
SMILESCC(=O)c1c(O)cc2c(c1O)CCc1ccccc1S2
InChIInChI=1S/C16H14O3S/c1-9(17)15-12(18)8-14-11(16(15)19)7-6-10-4-2-3-5-13(10)20-14/h2-5,8,18-19H,6-7H2,1H3
InChIKeyWJVDIMDWLOIHMK-UHFFFAOYSA-N
XLogP3.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone?
The IUPAC name of 1-(2,4-dihydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone (CID 15512540) is 1-(2,4-dihydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone.
What is the SMILES notation for 1-(2,4-dihydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone?
The canonical SMILES for 1-(2,4-dihydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone is CC(=O)c1c(O)cc2c(c1O)CCc1ccccc1S2.
What is the InChIKey of 1-(2,4-dihydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone?
The InChIKey is WJVDIMDWLOIHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c1-9(17)15-12(18)8-14-11(16(15)19)7-6-10-4-2-3-5-13(10)20-14/h2-5,8,18-19H,6-7H2,1H3.
What are the key properties of 1-(2,4-dihydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone?
1-(2,4-dihydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone has a molecular weight of 286.35 g/mol, XLogP of 3.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone is sourced from PubChem (CID 15512540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).