4-[2-bromo-5-(trifluoromethyl)phenyl]-1,4-thiazinane 1,1-dioxide

C11H11BrF3NO2S — CID 114043031

IUPAC4-[2-bromo-5-(trifluoromethyl)phenyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2cc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C11H11BrF3NO2S/c12-9-2-1-8(11(13,14)15)7-10(9)16-3-5-19(17,18)6-4-16/h1-2,7H,3-6H2
InChIKeyGOQFGUXRZNDNNR-UHFFFAOYSA-N
MW358.18 g/mol
LogP2.70
Rot. Bonds1

About 4-[2-bromo-5-(trifluoromethyl)phenyl]-1,4-thiazinane 1,1-dioxide

4-[2-bromo-5-(trifluoromethyl)phenyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 114043031) has the molecular formula C11H11BrF3NO2S and a molecular weight of 358.18 g/mol. Its IUPAC name is 4-[2-bromo-5-(trifluoromethyl)phenyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[2-bromo-5-(trifluoromethyl)phenyl]-1,4-thiazinane 1,1-dioxide
PubChem CID114043031
Molecular FormulaC11H11BrF3NO2S
Molecular Weight358.18 g/mol
Exact Mass356.96
IUPAC Name4-[2-bromo-5-(trifluoromethyl)phenyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2cc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C11H11BrF3NO2S/c12-9-2-1-8(11(13,14)15)7-10(9)16-3-5-19(17,18)6-4-16/h1-2,7H,3-6H2
InChIKeyGOQFGUXRZNDNNR-UHFFFAOYSA-N
XLogP2.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-5-(trifluoromethyl)phenyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[2-bromo-5-(trifluoromethyl)phenyl]-1,4-thiazinane 1,1-dioxide (CID 114043031) is 4-[2-bromo-5-(trifluoromethyl)phenyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[2-bromo-5-(trifluoromethyl)phenyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[2-bromo-5-(trifluoromethyl)phenyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(c2cc(C(F)(F)F)ccc2Br)CC1.
What is the InChIKey of 4-[2-bromo-5-(trifluoromethyl)phenyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is GOQFGUXRZNDNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2S/c12-9-2-1-8(11(13,14)15)7-10(9)16-3-5-19(17,18)6-4-16/h1-2,7H,3-6H2.
What are the key properties of 4-[2-bromo-5-(trifluoromethyl)phenyl]-1,4-thiazinane 1,1-dioxide?
4-[2-bromo-5-(trifluoromethyl)phenyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 358.18 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-5-(trifluoromethyl)phenyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 114043031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).