8-(trifluoromethoxy)-3,4-dihydro-2H-1-benzothiepin-5-one

C11H9F3O2S — CID 127264118

IUPAC8-(trifluoromethoxy)-3,4-dihydro-2H-1-benzothiepin-5-one
SMILESO=C1CCCSc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C11H9F3O2S/c12-11(13,14)16-7-3-4-8-9(15)2-1-5-17-10(8)6-7/h3-4,6H,1-2,5H2
InChIKeyAIYVFKVOYQELNQ-UHFFFAOYSA-N
MW262.25 g/mol
LogP3.65
Rot. Bonds1

About 8-(trifluoromethoxy)-3,4-dihydro-2H-1-benzothiepin-5-one

8-(trifluoromethoxy)-3,4-dihydro-2H-1-benzothiepin-5-one (PubChem CID 127264118) has the molecular formula C11H9F3O2S and a molecular weight of 262.25 g/mol. Its IUPAC name is 8-(trifluoromethoxy)-3,4-dihydro-2H-1-benzothiepin-5-one.

Molecular Properties

Compound Name8-(trifluoromethoxy)-3,4-dihydro-2H-1-benzothiepin-5-one
PubChem CID127264118
Molecular FormulaC11H9F3O2S
Molecular Weight262.25 g/mol
Exact Mass262.03
IUPAC Name8-(trifluoromethoxy)-3,4-dihydro-2H-1-benzothiepin-5-one
SMILESO=C1CCCSc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C11H9F3O2S/c12-11(13,14)16-7-3-4-8-9(15)2-1-5-17-10(8)6-7/h3-4,6H,1-2,5H2
InChIKeyAIYVFKVOYQELNQ-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(trifluoromethoxy)-2,3-dihydroinden-1-one
CID 22119026
7-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazine
CID 15550365
6-(trifluoromethoxy)-2,3-dihydro-1H-quinolin-4-one
CID 15550363
7-ethenyl-2,3-dihydrothiochromen-4-one
CID 22323788
methyl 1-oxo-5-[4-(trifluoromethoxy)phenoxy]-2,3-dihydroindene-4-carboxylate
CID 137406823
2-methoxy-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377970
7-[3-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one
CID 169422666
2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one
CID 172605277
(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate
CID 11098384
2,5-dioxo-N-[3-(trifluoromethoxy)phenyl]-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 66495557
1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidine
CID 175748238
6-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-naphthalen-1-one
CID 169410326

Frequently Asked Questions

What is the IUPAC name of 8-(trifluoromethoxy)-3,4-dihydro-2H-1-benzothiepin-5-one?
The IUPAC name of 8-(trifluoromethoxy)-3,4-dihydro-2H-1-benzothiepin-5-one (CID 127264118) is 8-(trifluoromethoxy)-3,4-dihydro-2H-1-benzothiepin-5-one.
What is the SMILES notation for 8-(trifluoromethoxy)-3,4-dihydro-2H-1-benzothiepin-5-one?
The canonical SMILES for 8-(trifluoromethoxy)-3,4-dihydro-2H-1-benzothiepin-5-one is O=C1CCCSc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of 8-(trifluoromethoxy)-3,4-dihydro-2H-1-benzothiepin-5-one?
The InChIKey is AIYVFKVOYQELNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O2S/c12-11(13,14)16-7-3-4-8-9(15)2-1-5-17-10(8)6-7/h3-4,6H,1-2,5H2.
What are the key properties of 8-(trifluoromethoxy)-3,4-dihydro-2H-1-benzothiepin-5-one?
8-(trifluoromethoxy)-3,4-dihydro-2H-1-benzothiepin-5-one has a molecular weight of 262.25 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(trifluoromethoxy)-3,4-dihydro-2H-1-benzothiepin-5-one is sourced from PubChem (CID 127264118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).