3-(4-bromophenyl)sulfonylpropanenitrile

C9H8BrNO2S — CID 2049781

IUPAC3-(4-bromophenyl)sulfonylpropanenitrile
SMILESN#CCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H8BrNO2S/c10-8-2-4-9(5-3-8)14(12,13)7-1-6-11/h2-5H,1,7H2
InChIKeyRYSFIXLXIPDHST-UHFFFAOYSA-N
MW274.14 g/mol
LogP2.14
Rot. Bonds3

About 3-(4-bromophenyl)sulfonylpropanenitrile

3-(4-bromophenyl)sulfonylpropanenitrile (PubChem CID 2049781) has the molecular formula C9H8BrNO2S and a molecular weight of 274.14 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonylpropanenitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonylpropanenitrile
PubChem CID2049781
Molecular FormulaC9H8BrNO2S
Molecular Weight274.14 g/mol
Exact Mass272.95
IUPAC Name3-(4-bromophenyl)sulfonylpropanenitrile
SMILESN#CCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H8BrNO2S/c10-8-2-4-9(5-3-8)14(12,13)7-1-6-11/h2-5H,1,7H2
InChIKeyRYSFIXLXIPDHST-UHFFFAOYSA-N
XLogP2.14
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonylpropanenitrile?
The IUPAC name of 3-(4-bromophenyl)sulfonylpropanenitrile (CID 2049781) is 3-(4-bromophenyl)sulfonylpropanenitrile.
What is the SMILES notation for 3-(4-bromophenyl)sulfonylpropanenitrile?
The canonical SMILES for 3-(4-bromophenyl)sulfonylpropanenitrile is N#CCCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfonylpropanenitrile?
The InChIKey is RYSFIXLXIPDHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2S/c10-8-2-4-9(5-3-8)14(12,13)7-1-6-11/h2-5H,1,7H2.
What are the key properties of 3-(4-bromophenyl)sulfonylpropanenitrile?
3-(4-bromophenyl)sulfonylpropanenitrile has a molecular weight of 274.14 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonylpropanenitrile is sourced from PubChem (CID 2049781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).