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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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).