3-methyl-5-methylsulfonylbenzonitrile

C9H9NO2S — CID 58503757

IUPAC3-methyl-5-methylsulfonylbenzonitrile
SMILESCc1cc(C#N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C9H9NO2S/c1-7-3-8(6-10)5-9(4-7)13(2,11)12/h3-5H,1-2H3
InChIKeySUPZWTPYBYEDMQ-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.27
Rot. Bonds1

About 3-methyl-5-methylsulfonylbenzonitrile

3-methyl-5-methylsulfonylbenzonitrile (PubChem CID 58503757) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 3-methyl-5-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name3-methyl-5-methylsulfonylbenzonitrile
PubChem CID58503757
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name3-methyl-5-methylsulfonylbenzonitrile
SMILESCc1cc(C#N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C9H9NO2S/c1-7-3-8(6-10)5-9(4-7)13(2,11)12/h3-5H,1-2H3
InChIKeySUPZWTPYBYEDMQ-UHFFFAOYSA-N
XLogP1.27
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methyl-5-methylsulfonylphenyl)methanamine
CID 143705583
3-chloro-5-cyanobenzenesulfonamide
CID 129416074
3-methyl-5-methylsulfonylbenzamide
CID 58154492
3-isocyano-5-methylbenzonitrile
CID 58369567
3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile
CID 102817989
5-cyanopyridine-3-sulfonamide
CID 119031917
2-[3-chloro-5-(3-cyano-5-methylphenoxy)phenoxy]-N-(2-chloro-4-methylsulfonylphenyl)-N-ethylacetamide
CID 71214645
4,5,9,10-tetramethylpyrene-2,7-dicarbonitrile
CID 102098796
5-cyano-3-iodo-2-methylbenzenesulfonyl chloride
CID 130836807
3-cyano-N-(3-hydroxy-2-methylphenyl)benzenesulfonamide
CID 64794037
3-(2-hydroxyethyl)-5-methylbenzonitrile
CID 70065203
N'-(4-cyanophenyl)sulfonyl-4-methylbenzenesulfonohydrazide
CID 8500681

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-methylsulfonylbenzonitrile?
The IUPAC name of 3-methyl-5-methylsulfonylbenzonitrile (CID 58503757) is 3-methyl-5-methylsulfonylbenzonitrile.
What is the SMILES notation for 3-methyl-5-methylsulfonylbenzonitrile?
The canonical SMILES for 3-methyl-5-methylsulfonylbenzonitrile is Cc1cc(C#N)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-methyl-5-methylsulfonylbenzonitrile?
The InChIKey is SUPZWTPYBYEDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-7-3-8(6-10)5-9(4-7)13(2,11)12/h3-5H,1-2H3.
What are the key properties of 3-methyl-5-methylsulfonylbenzonitrile?
3-methyl-5-methylsulfonylbenzonitrile has a molecular weight of 195.24 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-methylsulfonylbenzonitrile is sourced from PubChem (CID 58503757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).