9-fluoro-3-(1-hydroxypropan-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol

C17H17FO2S — CID 14690736

IUPAC9-fluoro-3-(1-hydroxypropan-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
SMILESCC(CO)c1ccc2c(c1)C(O)Cc1ccc(F)cc1S2
InChIInChI=1S/C17H17FO2S/c1-10(9-19)11-3-5-16-14(6-11)15(20)7-12-2-4-13(18)8-17(12)21-16/h2-6,8,10,15,19-20H,7,9H2,1H3
InChIKeyZJLCBMRYQMSTLL-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.66
Rot. Bonds2

About 9-fluoro-3-(1-hydroxypropan-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol

9-fluoro-3-(1-hydroxypropan-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol (PubChem CID 14690736) has the molecular formula C17H17FO2S and a molecular weight of 304.39 g/mol. Its IUPAC name is 9-fluoro-3-(1-hydroxypropan-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol.

Molecular Properties

Compound Name9-fluoro-3-(1-hydroxypropan-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
PubChem CID14690736
Molecular FormulaC17H17FO2S
Molecular Weight304.39 g/mol
Exact Mass304.09
IUPAC Name9-fluoro-3-(1-hydroxypropan-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
SMILESCC(CO)c1ccc2c(c1)C(O)Cc1ccc(F)cc1S2
InChIInChI=1S/C17H17FO2S/c1-10(9-19)11-3-5-16-14(6-11)15(20)7-12-2-4-13(18)8-17(12)21-16/h2-6,8,10,15,19-20H,7,9H2,1H3
InChIKeyZJLCBMRYQMSTLL-UHFFFAOYSA-N
XLogP3.66
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-3-(1-hydroxypropan-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
The IUPAC name of 9-fluoro-3-(1-hydroxypropan-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol (CID 14690736) is 9-fluoro-3-(1-hydroxypropan-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol.
What is the SMILES notation for 9-fluoro-3-(1-hydroxypropan-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
The canonical SMILES for 9-fluoro-3-(1-hydroxypropan-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol is CC(CO)c1ccc2c(c1)C(O)Cc1ccc(F)cc1S2.
What is the InChIKey of 9-fluoro-3-(1-hydroxypropan-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
The InChIKey is ZJLCBMRYQMSTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2S/c1-10(9-19)11-3-5-16-14(6-11)15(20)7-12-2-4-13(18)8-17(12)21-16/h2-6,8,10,15,19-20H,7,9H2,1H3.
What are the key properties of 9-fluoro-3-(1-hydroxypropan-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol?
9-fluoro-3-(1-hydroxypropan-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol has a molecular weight of 304.39 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-3-(1-hydroxypropan-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol is sourced from PubChem (CID 14690736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).