1-(9-fluoro-5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone

C16H13FO2S — CID 15567804

IUPAC1-(9-fluoro-5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)C(O)Cc1ccc(F)cc1S2
InChIInChI=1S/C16H13FO2S/c1-9(18)10-3-5-15-13(6-10)14(19)7-11-2-4-12(17)8-16(11)20-15/h2-6,8,14,19H,7H2,1H3
InChIKeyUDZIMTIFNRZILJ-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.77
Rot. Bonds1

About 1-(9-fluoro-5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone

1-(9-fluoro-5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone (PubChem CID 15567804) has the molecular formula C16H13FO2S and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-(9-fluoro-5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone.

Molecular Properties

Compound Name1-(9-fluoro-5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone
PubChem CID15567804
Molecular FormulaC16H13FO2S
Molecular Weight288.34 g/mol
Exact Mass288.06
IUPAC Name1-(9-fluoro-5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)C(O)Cc1ccc(F)cc1S2
InChIInChI=1S/C16H13FO2S/c1-9(18)10-3-5-15-13(6-10)14(19)7-11-2-4-12(17)8-16(11)20-15/h2-6,8,14,19H,7H2,1H3
InChIKeyUDZIMTIFNRZILJ-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-Hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid
CID 69583459
2-(5-Hydroxy-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid
CID 12789587
2-[(Z)-1-hydroxy-3-oxo-1-phenylbut-1-en-2-yl]sulfanyl-6-(trifluoromethyl)thiochromen-4-one
CID 166441135
2-[(2,4,6-Trimethylphenyl)sulfanyl]benzoic acid
CID 24215657
2-Hydroxy-2-(4-methylsulfanylphenyl)-1-phenylethanone
CID 18463573
2-[(4-Acetylphenyl)sulfanyl]benzoic acid
CID 43627891
Methyl 2-(6-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate
CID 57240109
2-[Hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one
CID 101135737
3-Methyl-4-[4-(trifluoromethyl)phenylthio]benzoic acid
CID 11415712
2-(4-Fluorophenyl)sulfanyl-5-methylbenzoic acid
CID 12275535
4-Fluoro-2-(4-propan-2-ylphenyl)sulfanylbenzoic acid
CID 12440246
2-(10,11-Dihydro-8-fluoro-11-oxodibenzo[b,f]-thiepin-2-yl)-propionic acid
CID 12895869

Frequently Asked Questions

What is the IUPAC name of 1-(9-fluoro-5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone?
The IUPAC name of 1-(9-fluoro-5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone (CID 15567804) is 1-(9-fluoro-5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone.
What is the SMILES notation for 1-(9-fluoro-5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone?
The canonical SMILES for 1-(9-fluoro-5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone is CC(=O)c1ccc2c(c1)C(O)Cc1ccc(F)cc1S2.
What is the InChIKey of 1-(9-fluoro-5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone?
The InChIKey is UDZIMTIFNRZILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO2S/c1-9(18)10-3-5-15-13(6-10)14(19)7-11-2-4-12(17)8-16(11)20-15/h2-6,8,14,19H,7H2,1H3.
What are the key properties of 1-(9-fluoro-5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone?
1-(9-fluoro-5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone has a molecular weight of 288.34 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-fluoro-5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone is sourced from PubChem (CID 15567804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).