5-methylsulfonylcyclohepta-1,3,5-triene-1-carbonitrile

C9H9NO2S — CID 143136271

IUPAC5-methylsulfonylcyclohepta-1,3,5-triene-1-carbonitrile
SMILESCS(=O)(=O)C1=CCC(C#N)=CC=C1
InChIInChI=1S/C9H9NO2S/c1-13(11,12)9-4-2-3-8(7-10)5-6-9/h2-4,6H,5H2,1H3
InChIKeyXXGNKQWTTCVWAZ-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.32
Rot. Bonds1

About 5-methylsulfonylcyclohepta-1,3,5-triene-1-carbonitrile

5-methylsulfonylcyclohepta-1,3,5-triene-1-carbonitrile (PubChem CID 143136271) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 5-methylsulfonylcyclohepta-1,3,5-triene-1-carbonitrile.

Molecular Properties

Compound Name5-methylsulfonylcyclohepta-1,3,5-triene-1-carbonitrile
PubChem CID143136271
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name5-methylsulfonylcyclohepta-1,3,5-triene-1-carbonitrile
SMILESCS(=O)(=O)C1=CCC(C#N)=CC=C1
InChIInChI=1S/C9H9NO2S/c1-13(11,12)9-4-2-3-8(7-10)5-6-9/h2-4,6H,5H2,1H3
InChIKeyXXGNKQWTTCVWAZ-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3E)-3-fluoro-2-methylidene-5-methylsulfonylhexa-3,5-dienenitrile
CID 118396461
5-Ethylsulfonyl-3-fluorocyclohepta-1,3-diene-1-carbonitrile
CID 134449046
5-Methylsulfonylcyclohexa-2,4-diene-1-carbonitrile
CID 89073503
(2E,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile
CID 118910776
(2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile
CID 122468637
(E)-2-ethenyl-4-methylsulfonylbut-2-enenitrile
CID 129191714
3-Cyanocyclohepta-2,4-diene-1-sulfonyl chloride
CID 134448932
5-Methylsulfanylcyclohepta-1,3,5-triene-1-carbonitrile
CID 142242559
(3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile
CID 142853679
(2Z)-2-(1-methylsulfonylethenyl)penta-2,4-dienenitrile
CID 143207834

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonylcyclohepta-1,3,5-triene-1-carbonitrile?
The IUPAC name of 5-methylsulfonylcyclohepta-1,3,5-triene-1-carbonitrile (CID 143136271) is 5-methylsulfonylcyclohepta-1,3,5-triene-1-carbonitrile.
What is the SMILES notation for 5-methylsulfonylcyclohepta-1,3,5-triene-1-carbonitrile?
The canonical SMILES for 5-methylsulfonylcyclohepta-1,3,5-triene-1-carbonitrile is CS(=O)(=O)C1=CCC(C#N)=CC=C1.
What is the InChIKey of 5-methylsulfonylcyclohepta-1,3,5-triene-1-carbonitrile?
The InChIKey is XXGNKQWTTCVWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-13(11,12)9-4-2-3-8(7-10)5-6-9/h2-4,6H,5H2,1H3.
What are the key properties of 5-methylsulfonylcyclohepta-1,3,5-triene-1-carbonitrile?
5-methylsulfonylcyclohepta-1,3,5-triene-1-carbonitrile has a molecular weight of 195.24 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonylcyclohepta-1,3,5-triene-1-carbonitrile is sourced from PubChem (CID 143136271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).