2-(benzenesulfonyl)propanedinitrile;propanedinitrile

C12H8N4O2S — CID 91131130

IUPAC2-(benzenesulfonyl)propanedinitrile;propanedinitrile
SMILESN#CC(C#N)S(=O)(=O)c1ccccc1.N#CCC#N
InChIInChI=1S/C9H6N2O2S.C3H2N2/c10-6-9(7-11)14(12,13)8-4-2-1-3-5-8;4-2-1-3-5/h1-5,9H;1H2
InChIKeyJKFGCTMSDLHGIT-UHFFFAOYSA-N
MW272.29 g/mol
LogP1.30
Rot. Bonds2

About 2-(benzenesulfonyl)propanedinitrile;propanedinitrile

2-(benzenesulfonyl)propanedinitrile;propanedinitrile (PubChem CID 91131130) has the molecular formula C12H8N4O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is 2-(benzenesulfonyl)propanedinitrile;propanedinitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)propanedinitrile;propanedinitrile
PubChem CID91131130
Molecular FormulaC12H8N4O2S
Molecular Weight272.29 g/mol
Exact Mass272.04
IUPAC Name2-(benzenesulfonyl)propanedinitrile;propanedinitrile
SMILESN#CC(C#N)S(=O)(=O)c1ccccc1.N#CCC#N
InChIInChI=1S/C9H6N2O2S.C3H2N2/c10-6-9(7-11)14(12,13)8-4-2-1-3-5-8;4-2-1-3-5/h1-5,9H;1H2
InChIKeyJKFGCTMSDLHGIT-UHFFFAOYSA-N
XLogP1.30
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-naphthalen-2-ylsulfonylpropanedinitrile
CID 20715344
2-(benzenesulfonyl)-4-phenylbutanenitrile
CID 14942023
2-(benzenesulfonyl)hex-5-enenitrile
CID 10263483
2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile
CID 10400985
2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile
CID 10424403
2-(benzenesulfonyl)hept-6-enenitrile
CID 10243798
2-amino-1-(benzenesulfonyl)ethanol
CID 117037374
(2R)-2-(benzenesulfonyl)-2-(2-chloro-3-pyridinyl)acetonitrile
CID 125491707
1,2-bis(benzenesulfonyl)ethane-1,2-diol
CID 158874761
2-(benzenesulfonyl)-3-propan-2-ylheptanenitrile
CID 101129589
1,3-dibromopropan-2-ylsulfonylbenzene
CID 11035244
2-(benzenesulfonyl)-5-(oxiran-2-yl)pentanenitrile
CID 10445565

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)propanedinitrile;propanedinitrile?
The IUPAC name of 2-(benzenesulfonyl)propanedinitrile;propanedinitrile (CID 91131130) is 2-(benzenesulfonyl)propanedinitrile;propanedinitrile.
What is the SMILES notation for 2-(benzenesulfonyl)propanedinitrile;propanedinitrile?
The canonical SMILES for 2-(benzenesulfonyl)propanedinitrile;propanedinitrile is N#CC(C#N)S(=O)(=O)c1ccccc1.N#CCC#N.
What is the InChIKey of 2-(benzenesulfonyl)propanedinitrile;propanedinitrile?
The InChIKey is JKFGCTMSDLHGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2S.C3H2N2/c10-6-9(7-11)14(12,13)8-4-2-1-3-5-8;4-2-1-3-5/h1-5,9H;1H2.
What are the key properties of 2-(benzenesulfonyl)propanedinitrile;propanedinitrile?
2-(benzenesulfonyl)propanedinitrile;propanedinitrile has a molecular weight of 272.29 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)propanedinitrile;propanedinitrile is sourced from PubChem (CID 91131130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).