5-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclobutane] 1,1-dioxide

C12H12F3NO2S — CID 115097323

IUPAC5-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclobutane] 1,1-dioxide
SMILESO=S1(=O)c2cccc(C(F)(F)F)c2NCC12CCC2
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)8-3-1-4-9-10(8)16-7-11(5-2-6-11)19(9,17)18/h1,3-4,16H,2,5-7H2
InChIKeyCUKWZDCPTHPPAN-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.83
Rot. Bonds

About 5-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclobutane] 1,1-dioxide

5-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclobutane] 1,1-dioxide (PubChem CID 115097323) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is 5-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclobutane] 1,1-dioxide.

Molecular Properties

Compound Name5-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclobutane] 1,1-dioxide
PubChem CID115097323
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name5-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclobutane] 1,1-dioxide
SMILESO=S1(=O)c2cccc(C(F)(F)F)c2NCC12CCC2
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)8-3-1-4-9-10(8)16-7-11(5-2-6-11)19(9,17)18/h1,3-4,16H,2,5-7H2
InChIKeyCUKWZDCPTHPPAN-UHFFFAOYSA-N
XLogP2.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclobutane] 1,1-dioxide with MolForge

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Related Compounds

5-bromospiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclopropane] 1,1-dioxide
CID 115096962
7-(trifluoromethyl)spiro[1,2-dihydroindole-3,1'-cyclobutane]
CID 106701762
7-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclohexane] 1,1-dioxide
CID 115098146
6-(trifluoromethyl)spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]
CID 115099544
spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclopropane] 1,1-dioxide
CID 115096856
1'-methyl-7-(trifluoromethyl)spiro[1,2-dihydroindole-3,4'-piperidine]
CID 106701715
3-methyl-1,1-dioxo-6-(trifluoromethyl)-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one
CID 115098357
3,3-diethyl-7-(trifluoromethyl)-1,2-dihydroindole
CID 106701959
3-(5-chloro-2-hydroxyphenyl)-7-(trifluoromethyl)-1,2-dihydroindol-3-ol
CID 140974863
3,3-dimethyl-6-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115098409
5-chloro-1,1-dioxospiro[4H-1λ6,4-benzothiazine-2,1'-cyclobutane]-3-one
CID 115097319
7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carboxylic acid
CID 83860242

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclobutane] 1,1-dioxide?
The IUPAC name of 5-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclobutane] 1,1-dioxide (CID 115097323) is 5-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclobutane] 1,1-dioxide.
What is the SMILES notation for 5-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclobutane] 1,1-dioxide?
The canonical SMILES for 5-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclobutane] 1,1-dioxide is O=S1(=O)c2cccc(C(F)(F)F)c2NCC12CCC2.
What is the InChIKey of 5-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclobutane] 1,1-dioxide?
The InChIKey is CUKWZDCPTHPPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c13-12(14,15)8-3-1-4-9-10(8)16-7-11(5-2-6-11)19(9,17)18/h1,3-4,16H,2,5-7H2.
What are the key properties of 5-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclobutane] 1,1-dioxide?
5-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclobutane] 1,1-dioxide has a molecular weight of 291.29 g/mol, XLogP of 2.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclobutane] 1,1-dioxide is sourced from PubChem (CID 115097323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).