2-(3-bromophenyl)sulfonylbutanenitrile

C10H10BrNO2S — CID 62803557

IUPAC2-(3-bromophenyl)sulfonylbutanenitrile
SMILESCCC(C#N)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C10H10BrNO2S/c1-2-9(7-12)15(13,14)10-5-3-4-8(11)6-10/h3-6,9H,2H2,1H3
InChIKeyAVVWDMGAWZXVCK-UHFFFAOYSA-N
MW288.17 g/mol
LogP2.52
Rot. Bonds3

About 2-(3-bromophenyl)sulfonylbutanenitrile

2-(3-bromophenyl)sulfonylbutanenitrile (PubChem CID 62803557) has the molecular formula C10H10BrNO2S and a molecular weight of 288.17 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfonylbutanenitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfonylbutanenitrile
PubChem CID62803557
Molecular FormulaC10H10BrNO2S
Molecular Weight288.17 g/mol
Exact Mass286.96
IUPAC Name2-(3-bromophenyl)sulfonylbutanenitrile
SMILESCCC(C#N)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C10H10BrNO2S/c1-2-9(7-12)15(13,14)10-5-3-4-8(11)6-10/h3-6,9H,2H2,1H3
InChIKeyAVVWDMGAWZXVCK-UHFFFAOYSA-N
XLogP2.52
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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-bromo-3-(difluoromethylsulfonyl)benzene
CID 102538433
1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene
CID 118627455
2-(3-bromophenyl)sulfonylpentan-3-amine
CID 64674046
2-(4-amino-3-fluorophenyl)sulfonylbutanenitrile
CID 81186604
3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide
CID 62648307
3-bromo-N-[(2S)-butan-2-yl]benzenesulfonamide
CID 7510199
1-(3-bromophenyl)sulfonylbutan-2-amine
CID 64675037
[(3-bromophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 90430313
3-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine
CID 64673849
3-bromo-N-(3-cyanopropyl)benzenesulfonamide
CID 62665683
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 60641755
3-amino-2-(3-bromophenyl)sulfonylpropanoic acid
CID 64693403

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfonylbutanenitrile?
The IUPAC name of 2-(3-bromophenyl)sulfonylbutanenitrile (CID 62803557) is 2-(3-bromophenyl)sulfonylbutanenitrile.
What is the SMILES notation for 2-(3-bromophenyl)sulfonylbutanenitrile?
The canonical SMILES for 2-(3-bromophenyl)sulfonylbutanenitrile is CCC(C#N)S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)sulfonylbutanenitrile?
The InChIKey is AVVWDMGAWZXVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2S/c1-2-9(7-12)15(13,14)10-5-3-4-8(11)6-10/h3-6,9H,2H2,1H3.
What are the key properties of 2-(3-bromophenyl)sulfonylbutanenitrile?
2-(3-bromophenyl)sulfonylbutanenitrile has a molecular weight of 288.17 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfonylbutanenitrile is sourced from PubChem (CID 62803557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).