2-(5-bromo-1,2,4-oxadiazol-3-yl)thiane 1,1-dioxide

C7H9BrN2O3S — CID 115079727

IUPAC2-(5-bromo-1,2,4-oxadiazol-3-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1c1noc(Br)n1
InChIInChI=1S/C7H9BrN2O3S/c8-7-9-6(10-13-7)5-3-1-2-4-14(5,11)12/h5H,1-4H2
InChIKeyWIXAVBWGGRVEFF-UHFFFAOYSA-N
MW281.13 g/mol
LogP1.47
Rot. Bonds1

About 2-(5-bromo-1,2,4-oxadiazol-3-yl)thiane 1,1-dioxide

2-(5-bromo-1,2,4-oxadiazol-3-yl)thiane 1,1-dioxide (PubChem CID 115079727) has the molecular formula C7H9BrN2O3S and a molecular weight of 281.13 g/mol. Its IUPAC name is 2-(5-bromo-1,2,4-oxadiazol-3-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name2-(5-bromo-1,2,4-oxadiazol-3-yl)thiane 1,1-dioxide
PubChem CID115079727
Molecular FormulaC7H9BrN2O3S
Molecular Weight281.13 g/mol
Exact Mass279.95
IUPAC Name2-(5-bromo-1,2,4-oxadiazol-3-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1c1noc(Br)n1
InChIInChI=1S/C7H9BrN2O3S/c8-7-9-6(10-13-7)5-3-1-2-4-14(5,11)12/h5H,1-4H2
InChIKeyWIXAVBWGGRVEFF-UHFFFAOYSA-N
XLogP1.47
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.13
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1,2,4-oxadiazol-3-yl)thiane 1,1-dioxide?
The IUPAC name of 2-(5-bromo-1,2,4-oxadiazol-3-yl)thiane 1,1-dioxide (CID 115079727) is 2-(5-bromo-1,2,4-oxadiazol-3-yl)thiane 1,1-dioxide.
What is the SMILES notation for 2-(5-bromo-1,2,4-oxadiazol-3-yl)thiane 1,1-dioxide?
The canonical SMILES for 2-(5-bromo-1,2,4-oxadiazol-3-yl)thiane 1,1-dioxide is O=S1(=O)CCCCC1c1noc(Br)n1.
What is the InChIKey of 2-(5-bromo-1,2,4-oxadiazol-3-yl)thiane 1,1-dioxide?
The InChIKey is WIXAVBWGGRVEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O3S/c8-7-9-6(10-13-7)5-3-1-2-4-14(5,11)12/h5H,1-4H2.
What are the key properties of 2-(5-bromo-1,2,4-oxadiazol-3-yl)thiane 1,1-dioxide?
2-(5-bromo-1,2,4-oxadiazol-3-yl)thiane 1,1-dioxide has a molecular weight of 281.13 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1,2,4-oxadiazol-3-yl)thiane 1,1-dioxide is sourced from PubChem (CID 115079727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).