2-(3-decan-3-yl-2-methylsulfonylphenyl)benzonitrile

C24H31NO2S — CID 175116836

IUPAC2-(3-decan-3-yl-2-methylsulfonylphenyl)benzonitrile
SMILESCCCCCCCC(CC)c1cccc(-c2ccccc2C#N)c1S(C)(=O)=O
InChIInChI=1S/C24H31NO2S/c1-4-6-7-8-9-13-19(5-2)22-16-12-17-23(24(22)28(3,26)27)21-15-11-10-14-20(21)18-25/h10-12,14-17,19H,4-9,13H2,1-3H3
InChIKeyLZCUMKBYTFRCJX-UHFFFAOYSA-N
MW397.58 g/mol
LogP6.48
Rot. Bonds10

About 2-(3-decan-3-yl-2-methylsulfonylphenyl)benzonitrile

2-(3-decan-3-yl-2-methylsulfonylphenyl)benzonitrile (PubChem CID 175116836) has the molecular formula C24H31NO2S and a molecular weight of 397.58 g/mol. Its IUPAC name is 2-(3-decan-3-yl-2-methylsulfonylphenyl)benzonitrile.

Molecular Properties

Compound Name2-(3-decan-3-yl-2-methylsulfonylphenyl)benzonitrile
PubChem CID175116836
Molecular FormulaC24H31NO2S
Molecular Weight397.58 g/mol
Exact Mass397.21
IUPAC Name2-(3-decan-3-yl-2-methylsulfonylphenyl)benzonitrile
SMILESCCCCCCCC(CC)c1cccc(-c2ccccc2C#N)c1S(C)(=O)=O
InChIInChI=1S/C24H31NO2S/c1-4-6-7-8-9-13-19(5-2)22-16-12-17-23(24(22)28(3,26)27)21-15-11-10-14-20(21)18-25/h10-12,14-17,19H,4-9,13H2,1-3H3
InChIKeyLZCUMKBYTFRCJX-UHFFFAOYSA-N
XLogP6.48
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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1-decan-3-yl-2-methylbenzene
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3-ethyl-2-methylsulfonylbenzonitrile
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1-(bromomethyl)-2-decan-3-ylbenzene
CID 19808859
2-heptan-3-yl-1H-benzimidazole-4-carbonitrile
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2-(7-hexyl-7-methyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-(3-decan-3-yl-2-methylsulfonylphenyl)benzonitrile?
The IUPAC name of 2-(3-decan-3-yl-2-methylsulfonylphenyl)benzonitrile (CID 175116836) is 2-(3-decan-3-yl-2-methylsulfonylphenyl)benzonitrile.
What is the SMILES notation for 2-(3-decan-3-yl-2-methylsulfonylphenyl)benzonitrile?
The canonical SMILES for 2-(3-decan-3-yl-2-methylsulfonylphenyl)benzonitrile is CCCCCCCC(CC)c1cccc(-c2ccccc2C#N)c1S(C)(=O)=O.
What is the InChIKey of 2-(3-decan-3-yl-2-methylsulfonylphenyl)benzonitrile?
The InChIKey is LZCUMKBYTFRCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2S/c1-4-6-7-8-9-13-19(5-2)22-16-12-17-23(24(22)28(3,26)27)21-15-11-10-14-20(21)18-25/h10-12,14-17,19H,4-9,13H2,1-3H3.
What are the key properties of 2-(3-decan-3-yl-2-methylsulfonylphenyl)benzonitrile?
2-(3-decan-3-yl-2-methylsulfonylphenyl)benzonitrile has a molecular weight of 397.58 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-decan-3-yl-2-methylsulfonylphenyl)benzonitrile is sourced from PubChem (CID 175116836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).