3-(3-methylsulfonylpropylsulfonyl)benzene-1,2-dicarbonitrile

C12H12N2O4S2 — CID 58114668

IUPAC3-(3-methylsulfonylpropylsulfonyl)benzene-1,2-dicarbonitrile
SMILESCS(=O)(=O)CCCS(=O)(=O)c1cccc(C#N)c1C#N
InChIInChI=1S/C12H12N2O4S2/c1-19(15,16)6-3-7-20(17,18)12-5-2-4-10(8-13)11(12)9-14/h2,4-5H,3,6-7H2,1H3
InChIKeyQCIRKXMTXSOGCW-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.64
Rot. Bonds5

About 3-(3-methylsulfonylpropylsulfonyl)benzene-1,2-dicarbonitrile

3-(3-methylsulfonylpropylsulfonyl)benzene-1,2-dicarbonitrile (PubChem CID 58114668) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-(3-methylsulfonylpropylsulfonyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-(3-methylsulfonylpropylsulfonyl)benzene-1,2-dicarbonitrile
PubChem CID58114668
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Name3-(3-methylsulfonylpropylsulfonyl)benzene-1,2-dicarbonitrile
SMILESCS(=O)(=O)CCCS(=O)(=O)c1cccc(C#N)c1C#N
InChIInChI=1S/C12H12N2O4S2/c1-19(15,16)6-3-7-20(17,18)12-5-2-4-10(8-13)11(12)9-14/h2,4-5H,3,6-7H2,1H3
InChIKeyQCIRKXMTXSOGCW-UHFFFAOYSA-N
XLogP0.64
TPSA115.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,1-Dioxo-1-benzothiophen-3-ylidene)propanedinitrile
CID 821993
4-(3-Methylbutylsulfanyl)benzene-1,2-dicarbonitrile
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Sodium 3-((2,3-dicyanophenyl)sulfonyl)propane-1-sulfonate
CID 57901556
(E)-3-(3-tert-butylphenyl)sulfonylprop-2-enenitrile
CID 60172848
2-{[(4-Methylphenyl)sulfonyl]methyl}acrylonitrile
CID 832394
3-[(3,4-Dicyanophenyl)thio]-1-propanesulfonic acid lithium salt
CID 57901552
2-(3-Methanesulfonylphenyl)acetonitrile
CID 21270162
4-(Ethanesulfonyl)benzonitrile
CID 23060675
2-(Phenylsulfonylmethyl)benzonitrile
CID 44630459
2-Cyano-3-methylbenzene-1-sulfonyl chloride
CID 50901558
3-((2-(Methylsulfonyl)ethyl)thio)benzonitrile
CID 71923352
3-(2-Propylsulfonylethylsulfanyl)benzonitrile
CID 71970809

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylpropylsulfonyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3-(3-methylsulfonylpropylsulfonyl)benzene-1,2-dicarbonitrile (CID 58114668) is 3-(3-methylsulfonylpropylsulfonyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(3-methylsulfonylpropylsulfonyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-(3-methylsulfonylpropylsulfonyl)benzene-1,2-dicarbonitrile is CS(=O)(=O)CCCS(=O)(=O)c1cccc(C#N)c1C#N.
What is the InChIKey of 3-(3-methylsulfonylpropylsulfonyl)benzene-1,2-dicarbonitrile?
The InChIKey is QCIRKXMTXSOGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c1-19(15,16)6-3-7-20(17,18)12-5-2-4-10(8-13)11(12)9-14/h2,4-5H,3,6-7H2,1H3.
What are the key properties of 3-(3-methylsulfonylpropylsulfonyl)benzene-1,2-dicarbonitrile?
3-(3-methylsulfonylpropylsulfonyl)benzene-1,2-dicarbonitrile has a molecular weight of 312.37 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylpropylsulfonyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 58114668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).