4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile

C10H8N2O2S — CID 22095870

IUPAC4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile
SMILESCc1cc(C#N)c(C#N)cc1S(C)(=O)=O
InChIInChI=1S/C10H8N2O2S/c1-7-3-8(5-11)9(6-12)4-10(7)15(2,13)14/h3-4H,1-2H3
InChIKeyLRQLNEKPJRQSTG-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.14
Rot. Bonds1

About 4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile

4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile (PubChem CID 22095870) has the molecular formula C10H8N2O2S and a molecular weight of 220.25 g/mol. Its IUPAC name is 4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile
PubChem CID22095870
Molecular FormulaC10H8N2O2S
Molecular Weight220.25 g/mol
Exact Mass220.03
IUPAC Name4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile
SMILESCc1cc(C#N)c(C#N)cc1S(C)(=O)=O
InChIInChI=1S/C10H8N2O2S/c1-7-3-8(5-11)9(6-12)4-10(7)15(2,13)14/h3-4H,1-2H3
InChIKeyLRQLNEKPJRQSTG-UHFFFAOYSA-N
XLogP1.14
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate
CID 22101383
4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
CID 67741587
2-chloro-5-cyano-4-methylbenzenesulfonyl chloride
CID 130960866
2-bromo-4-methyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;5-methyl-2-propan-2-yloxybenzonitrile
CID 157148800
4-bromo-2-cyano-5-methylbenzenesulfonyl chloride
CID 118844502
2,3-difluoro-4-methylsulfonylbenzonitrile
CID 117308866
4-fluoro-5-methylbenzene-1,2-dicarbonitrile
CID 146962290
4-bromo-2,5-dimethylbenzonitrile
CID 56604249
2-methyl-3-methylsulfonylnaphthalene
CID 20773148
1,5-dimethyl-2-methylsulfonyl-4-propan-2-ylbenzene
CID 123989601
3,6-dimethylbenzene-1,2,4-tricarbonitrile
CID 12732461
2,4-dicyano-N,3,6-trimethylbenzenesulfonamide
CID 86043274

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile (CID 22095870) is 4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile is Cc1cc(C#N)c(C#N)cc1S(C)(=O)=O.
What is the InChIKey of 4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile?
The InChIKey is LRQLNEKPJRQSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S/c1-7-3-8(5-11)9(6-12)4-10(7)15(2,13)14/h3-4H,1-2H3.
What are the key properties of 4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile?
4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile has a molecular weight of 220.25 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 22095870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).