3-bromo-2-(4-propylsulfonylphenyl)propanenitrile

C12H14BrNO2S — CID 63215778

IUPAC3-bromo-2-(4-propylsulfonylphenyl)propanenitrile
SMILESCCCS(=O)(=O)c1ccc(C(C#N)CBr)cc1
InChIInChI=1S/C12H14BrNO2S/c1-2-7-17(15,16)12-5-3-10(4-6-12)11(8-13)9-14/h3-6,11H,2,7-8H2,1H3
InChIKeyQLWHMYJPDIWQKO-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.87
Rot. Bonds5

About 3-bromo-2-(4-propylsulfonylphenyl)propanenitrile

3-bromo-2-(4-propylsulfonylphenyl)propanenitrile (PubChem CID 63215778) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 3-bromo-2-(4-propylsulfonylphenyl)propanenitrile.

Molecular Properties

Compound Name3-bromo-2-(4-propylsulfonylphenyl)propanenitrile
PubChem CID63215778
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name3-bromo-2-(4-propylsulfonylphenyl)propanenitrile
SMILESCCCS(=O)(=O)c1ccc(C(C#N)CBr)cc1
InChIInChI=1S/C12H14BrNO2S/c1-2-7-17(15,16)12-5-3-10(4-6-12)11(8-13)9-14/h3-6,11H,2,7-8H2,1H3
InChIKeyQLWHMYJPDIWQKO-UHFFFAOYSA-N
XLogP2.87
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-(4-methylsulfonylphenyl)propanenitrile
CID 63216422
1-(4-bromobutan-2-yl)-4-propylsulfonylbenzene
CID 83927277
1-(2-chloropentan-3-yl)-4-propylsulfonylbenzene
CID 63205338
1-(2-bromo-4-methylpentan-3-yl)-4-propylsulfonylbenzene
CID 63205484
1-(4-propylsulfonylphenyl)butan-1-amine
CID 82550637
4-(2-chloro-1-cyanoethyl)-N-ethylbenzenesulfonamide
CID 63216282
2-(4-bromophenyl)butanenitrile;ethane
CID 91449921
N-ethyl-2-(4-propylsulfonylphenyl)pentan-3-amine
CID 63561716
4-propylsulfonylbenzenesulfonic acid
CID 163962227
4-propylsulfonylbenzene-1,2-dicarbonitrile
CID 91807711
1-ethylsulfonylethane;2-phenylbutanenitrile
CID 174853089
N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene
CID 90732645

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(4-propylsulfonylphenyl)propanenitrile?
The IUPAC name of 3-bromo-2-(4-propylsulfonylphenyl)propanenitrile (CID 63215778) is 3-bromo-2-(4-propylsulfonylphenyl)propanenitrile.
What is the SMILES notation for 3-bromo-2-(4-propylsulfonylphenyl)propanenitrile?
The canonical SMILES for 3-bromo-2-(4-propylsulfonylphenyl)propanenitrile is CCCS(=O)(=O)c1ccc(C(C#N)CBr)cc1.
What is the InChIKey of 3-bromo-2-(4-propylsulfonylphenyl)propanenitrile?
The InChIKey is QLWHMYJPDIWQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-2-7-17(15,16)12-5-3-10(4-6-12)11(8-13)9-14/h3-6,11H,2,7-8H2,1H3.
What are the key properties of 3-bromo-2-(4-propylsulfonylphenyl)propanenitrile?
3-bromo-2-(4-propylsulfonylphenyl)propanenitrile has a molecular weight of 316.22 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4-propylsulfonylphenyl)propanenitrile is sourced from PubChem (CID 63215778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).