8-(trifluoromethyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide

C9H8F3NO2S — CID 115094955

IUPAC8-(trifluoromethyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
SMILESO=S1(=O)CCNc2cccc(C(F)(F)F)c21
InChIInChI=1S/C9H8F3NO2S/c10-9(11,12)6-2-1-3-7-8(6)16(14,15)5-4-13-7/h1-3,13H,4-5H2
InChIKeyKPJGWVQEHMCWCD-UHFFFAOYSA-N
MW251.23 g/mol
LogP1.90
Rot. Bonds

About 8-(trifluoromethyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide

8-(trifluoromethyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide (PubChem CID 115094955) has the molecular formula C9H8F3NO2S and a molecular weight of 251.23 g/mol. Its IUPAC name is 8-(trifluoromethyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name8-(trifluoromethyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
PubChem CID115094955
Molecular FormulaC9H8F3NO2S
Molecular Weight251.23 g/mol
Exact Mass251.02
IUPAC Name8-(trifluoromethyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
SMILESO=S1(=O)CCNc2cccc(C(F)(F)F)c21
InChIInChI=1S/C9H8F3NO2S/c10-9(11,12)6-2-1-3-7-8(6)16(14,15)5-4-13-7/h1-3,13H,4-5H2
InChIKeyKPJGWVQEHMCWCD-UHFFFAOYSA-N
XLogP1.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-8-amine
CID 115095942
9-fluoro-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 83821517
1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-9-carboxylic acid
CID 115098598
1,1-dioxo-7-(trifluoromethyl)-1,2-benzothiazol-3-one
CID 70052054
5-(trifluoromethyl)-3,4-dihydro-1H-quinolin-2-one
CID 162620911
2-methyl-4-(trifluoromethyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
CID 166929005
1-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone
CID 117196491
3,3-dimethyl-6-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115098409
2-methyl-1-[8-(trifluoromethyl)-3,4-dihydro-2H-quinoxalin-1-yl]propan-2-ol
CID 117235999
1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide;hydrochloride
CID 72942385
1,1-dioxo-7-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde
CID 117196490
7-(trifluoromethyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[c]quinoline
CID 105466528

Frequently Asked Questions

What is the IUPAC name of 8-(trifluoromethyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
The IUPAC name of 8-(trifluoromethyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide (CID 115094955) is 8-(trifluoromethyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide.
What is the SMILES notation for 8-(trifluoromethyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
The canonical SMILES for 8-(trifluoromethyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide is O=S1(=O)CCNc2cccc(C(F)(F)F)c21.
What is the InChIKey of 8-(trifluoromethyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
The InChIKey is KPJGWVQEHMCWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2S/c10-9(11,12)6-2-1-3-7-8(6)16(14,15)5-4-13-7/h1-3,13H,4-5H2.
What are the key properties of 8-(trifluoromethyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
8-(trifluoromethyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide has a molecular weight of 251.23 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(trifluoromethyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide is sourced from PubChem (CID 115094955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).