4-chloro-5-(2-methylbutylsulfonyl)benzene-1,2-dicarbonitrile

C13H13ClN2O2S — CID 54082860

IUPAC4-chloro-5-(2-methylbutylsulfonyl)benzene-1,2-dicarbonitrile
SMILESCCC(C)CS(=O)(=O)c1cc(C#N)c(C#N)cc1Cl
InChIInChI=1S/C13H13ClN2O2S/c1-3-9(2)8-19(17,18)13-5-11(7-16)10(6-15)4-12(13)14/h4-5,9H,3,8H2,1-2H3
InChIKeyMOINFIKHNJONTK-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.90
Rot. Bonds4

About 4-chloro-5-(2-methylbutylsulfonyl)benzene-1,2-dicarbonitrile

4-chloro-5-(2-methylbutylsulfonyl)benzene-1,2-dicarbonitrile (PubChem CID 54082860) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 4-chloro-5-(2-methylbutylsulfonyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-chloro-5-(2-methylbutylsulfonyl)benzene-1,2-dicarbonitrile
PubChem CID54082860
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name4-chloro-5-(2-methylbutylsulfonyl)benzene-1,2-dicarbonitrile
SMILESCCC(C)CS(=O)(=O)c1cc(C#N)c(C#N)cc1Cl
InChIInChI=1S/C13H13ClN2O2S/c1-3-9(2)8-19(17,18)13-5-11(7-16)10(6-15)4-12(13)14/h4-5,9H,3,8H2,1-2H3
InChIKeyMOINFIKHNJONTK-UHFFFAOYSA-N
XLogP2.90
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-chloro-4-(2-methylbutylsulfanyl)benzonitrile
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2,5-dichloro-4-cyanobenzenesulfonyl chloride
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2-chloro-5-cyano-4-methylbenzenesulfonyl chloride
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3-chloro-N-(4-chloro-3-cyanophenyl)-2-methylpropane-1-sulfonamide
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2-chloro-4-methylbenzonitrile;ethane;3-methyloctane
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2-chloro-4-(2-methylbutoxy)benzonitrile
CID 102674615
4-(2-methylbutylsulfonyl)-1H-pyrazol-5-amine
CID 107766279
4-chloro-3-(2-ethylbutylsulfonyl)aniline
CID 82935838
2,5-di(butan-2-yl)-4-methylsulfonylbenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2-methylbutylsulfonyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-chloro-5-(2-methylbutylsulfonyl)benzene-1,2-dicarbonitrile (CID 54082860) is 4-chloro-5-(2-methylbutylsulfonyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-chloro-5-(2-methylbutylsulfonyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-chloro-5-(2-methylbutylsulfonyl)benzene-1,2-dicarbonitrile is CCC(C)CS(=O)(=O)c1cc(C#N)c(C#N)cc1Cl.
What is the InChIKey of 4-chloro-5-(2-methylbutylsulfonyl)benzene-1,2-dicarbonitrile?
The InChIKey is MOINFIKHNJONTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-3-9(2)8-19(17,18)13-5-11(7-16)10(6-15)4-12(13)14/h4-5,9H,3,8H2,1-2H3.
What are the key properties of 4-chloro-5-(2-methylbutylsulfonyl)benzene-1,2-dicarbonitrile?
4-chloro-5-(2-methylbutylsulfonyl)benzene-1,2-dicarbonitrile has a molecular weight of 296.78 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2-methylbutylsulfonyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 54082860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).