2-[2-bromo-5-(trifluoromethyl)phenyl]thiazinane 1,1-dioxide

C11H11BrF3NO2S — CID 114043039

IUPAC2-[2-bromo-5-(trifluoromethyl)phenyl]thiazinane 1,1-dioxide
SMILESO=S1(=O)CCCCN1c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H11BrF3NO2S/c12-9-4-3-8(11(13,14)15)7-10(9)16-5-1-2-6-19(16,17)18/h3-4,7H,1-2,5-6H2
InChIKeyXWQCUYBAEATTKG-UHFFFAOYSA-N
MW358.18 g/mol
LogP3.40
Rot. Bonds1

About 2-[2-bromo-5-(trifluoromethyl)phenyl]thiazinane 1,1-dioxide

2-[2-bromo-5-(trifluoromethyl)phenyl]thiazinane 1,1-dioxide (PubChem CID 114043039) has the molecular formula C11H11BrF3NO2S and a molecular weight of 358.18 g/mol. Its IUPAC name is 2-[2-bromo-5-(trifluoromethyl)phenyl]thiazinane 1,1-dioxide.

Molecular Properties

Compound Name2-[2-bromo-5-(trifluoromethyl)phenyl]thiazinane 1,1-dioxide
PubChem CID114043039
Molecular FormulaC11H11BrF3NO2S
Molecular Weight358.18 g/mol
Exact Mass356.96
IUPAC Name2-[2-bromo-5-(trifluoromethyl)phenyl]thiazinane 1,1-dioxide
SMILESO=S1(=O)CCCCN1c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H11BrF3NO2S/c12-9-4-3-8(11(13,14)15)7-10(9)16-5-1-2-6-19(16,17)18/h3-4,7H,1-2,5-6H2
InChIKeyXWQCUYBAEATTKG-UHFFFAOYSA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-4-methylphenyl)thiazinane 1,1-dioxide
CID 82094857
2-(2-bromo-4-fluorophenyl)-1,2-thiazolidine 1,1-dioxide
CID 28939241
4-bromo-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylaniline
CID 104815331
4-[2-bromo-5-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione
CID 114043024
2-(2,4-dimethylphenyl)thiazinane 1,1-dioxide
CID 82084355
[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55587048
3-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile
CID 107796158
1-[2-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 114043042
2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol
CID 144965090
2-(1,1-dioxothiazinan-2-yl)-4,5-difluorobenzoic acid
CID 116814440
1-[2-ethynyl-5-(trifluoromethyl)phenyl]piperidine
CID 169489204
2-(3-fluorophenyl)thiazinane 1,1-dioxide
CID 82081520

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-(trifluoromethyl)phenyl]thiazinane 1,1-dioxide?
The IUPAC name of 2-[2-bromo-5-(trifluoromethyl)phenyl]thiazinane 1,1-dioxide (CID 114043039) is 2-[2-bromo-5-(trifluoromethyl)phenyl]thiazinane 1,1-dioxide.
What is the SMILES notation for 2-[2-bromo-5-(trifluoromethyl)phenyl]thiazinane 1,1-dioxide?
The canonical SMILES for 2-[2-bromo-5-(trifluoromethyl)phenyl]thiazinane 1,1-dioxide is O=S1(=O)CCCCN1c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 2-[2-bromo-5-(trifluoromethyl)phenyl]thiazinane 1,1-dioxide?
The InChIKey is XWQCUYBAEATTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2S/c12-9-4-3-8(11(13,14)15)7-10(9)16-5-1-2-6-19(16,17)18/h3-4,7H,1-2,5-6H2.
What are the key properties of 2-[2-bromo-5-(trifluoromethyl)phenyl]thiazinane 1,1-dioxide?
2-[2-bromo-5-(trifluoromethyl)phenyl]thiazinane 1,1-dioxide has a molecular weight of 358.18 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-(trifluoromethyl)phenyl]thiazinane 1,1-dioxide is sourced from PubChem (CID 114043039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).