2-(4-bromophenyl)sulfonyl-2-methylpropanenitrile

C10H10BrNO2S — CID 47002977

IUPAC2-(4-bromophenyl)sulfonyl-2-methylpropanenitrile
SMILESCC(C)(C#N)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO2S/c1-10(2,7-12)15(13,14)9-5-3-8(11)4-6-9/h3-6H,1-2H3
InChIKeyBZURLKRPSDLFMG-UHFFFAOYSA-N
MW288.17 g/mol
LogP2.52
Rot. Bonds2

About 2-(4-bromophenyl)sulfonyl-2-methylpropanenitrile

2-(4-bromophenyl)sulfonyl-2-methylpropanenitrile (PubChem CID 47002977) has the molecular formula C10H10BrNO2S and a molecular weight of 288.17 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfonyl-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfonyl-2-methylpropanenitrile
PubChem CID47002977
Molecular FormulaC10H10BrNO2S
Molecular Weight288.17 g/mol
Exact Mass286.96
IUPAC Name2-(4-bromophenyl)sulfonyl-2-methylpropanenitrile
SMILESCC(C)(C#N)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO2S/c1-10(2,7-12)15(13,14)9-5-3-8(11)4-6-9/h3-6H,1-2H3
InChIKeyBZURLKRPSDLFMG-UHFFFAOYSA-N
XLogP2.52
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,1'-Sulfonylbis[4-bromobenzene]
CID 95927
1-Bromo-4-(phenylsulfonyl)benzene
CID 89970
1-Bromo-4-(methylsulphonyl)benzene
CID 77014
2-(4-Bromobenzenesulfonyl)acetonitrile
CID 613538
(E)-3-(4-bromophenyl)sulfonylprop-2-enenitrile
CID 12357686
((4-Bromophenyl)(methyl)oxo-lambda6-sulfanylidene)(methyl)amine
CID 90045392
(Z)-3-(4-bromophenyl)sulfonylprop-2-enenitrile
CID 168277433
1-Bromo-4-(ethanesulfonyl)benzene
CID 11572352
1-Bromo-4-(propane-2-sulfonyl)benzene
CID 19959947
2-(4-Bromophenyl)sulfonyl-2-methylpropanamide
CID 53551949
1-Bromo-4-(2-ethylsulfonylethylsulfanyl)benzene
CID 72010093
3-((4-Bromophenyl)sulfonyl)propanenitrile
CID 2049781

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfonyl-2-methylpropanenitrile?
The IUPAC name of 2-(4-bromophenyl)sulfonyl-2-methylpropanenitrile (CID 47002977) is 2-(4-bromophenyl)sulfonyl-2-methylpropanenitrile.
What is the SMILES notation for 2-(4-bromophenyl)sulfonyl-2-methylpropanenitrile?
The canonical SMILES for 2-(4-bromophenyl)sulfonyl-2-methylpropanenitrile is CC(C)(C#N)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfonyl-2-methylpropanenitrile?
The InChIKey is BZURLKRPSDLFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2S/c1-10(2,7-12)15(13,14)9-5-3-8(11)4-6-9/h3-6H,1-2H3.
What are the key properties of 2-(4-bromophenyl)sulfonyl-2-methylpropanenitrile?
2-(4-bromophenyl)sulfonyl-2-methylpropanenitrile has a molecular weight of 288.17 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfonyl-2-methylpropanenitrile is sourced from PubChem (CID 47002977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).