6-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one

C13H12F3NOS — CID 115097759

IUPAC6-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2SC12CCCC2
InChIInChI=1S/C13H12F3NOS/c14-13(15,16)8-3-4-10-9(7-8)17-11(18)12(19-10)5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,17,18)
InChIKeyUOSXOQVGMDTTOP-UHFFFAOYSA-N
MW287.31 g/mol
LogP4.06
Rot. Bonds

About 6-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one

6-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one (PubChem CID 115097759) has the molecular formula C13H12F3NOS and a molecular weight of 287.31 g/mol. Its IUPAC name is 6-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one.

Molecular Properties

Compound Name6-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one
PubChem CID115097759
Molecular FormulaC13H12F3NOS
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name6-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2SC12CCCC2
InChIInChI=1S/C13H12F3NOS/c14-13(15,16)8-3-4-10-9(7-8)17-11(18)12(19-10)5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,17,18)
InChIKeyUOSXOQVGMDTTOP-UHFFFAOYSA-N
XLogP4.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one
CID 115099873
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971
4-methyl-7-(trifluoromethyl)spiro[1H-quinoxaline-3,1'-cyclobutane]-2-one
CID 115097432
7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one
CID 115099119
6-(trifluoromethyl)spiro[1H-indole-3,4'-oxane]-2-one
CID 125421520
8-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopropane]-3-one
CID 115096863
2-[2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 154836960
3,3-diethyl-7-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115502358
6-(1,1-difluoropropyl)-4H-1,4-benzothiazin-3-one
CID 116841301
7-(trifluoromethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-2,1'-cyclohexane]-4-one
CID 115502337
7-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]
CID 115097511
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide
CID 41022573

Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one?
The IUPAC name of 6-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one (CID 115097759) is 6-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one.
What is the SMILES notation for 6-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one?
The canonical SMILES for 6-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one is O=C1Nc2cc(C(F)(F)F)ccc2SC12CCCC2.
What is the InChIKey of 6-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one?
The InChIKey is UOSXOQVGMDTTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NOS/c14-13(15,16)8-3-4-10-9(7-8)17-11(18)12(19-10)5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,17,18).
What are the key properties of 6-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one?
6-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one has a molecular weight of 287.31 g/mol, XLogP of 4.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one is sourced from PubChem (CID 115097759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).