3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile

C14H19NO4S2 — CID 107767270

IUPAC3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile
SMILESCC(C)CCS(=O)(=O)CCS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H19NO4S2/c1-12(2)6-7-20(16,17)8-9-21(18,19)14-5-3-4-13(10-14)11-15/h3-5,10,12H,6-9H2,1-2H3
InChIKeyZPBKYODNIUJNMC-UHFFFAOYSA-N
MW329.44 g/mol
LogP1.79
Rot. Bonds7

About 3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile

3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile (PubChem CID 107767270) has the molecular formula C14H19NO4S2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile
PubChem CID107767270
Molecular FormulaC14H19NO4S2
Molecular Weight329.44 g/mol
Exact Mass329.08
IUPAC Name3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile
SMILESCC(C)CCS(=O)(=O)CCS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H19NO4S2/c1-12(2)6-7-20(16,17)8-9-21(18,19)14-5-3-4-13(10-14)11-15/h3-5,10,12H,6-9H2,1-2H3
InChIKeyZPBKYODNIUJNMC-UHFFFAOYSA-N
XLogP1.79
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile
CID 115563342
3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 42999377
3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 47306005
3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile
CID 82004974
3-[2-(3-chlorophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563484
3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile
CID 82721804
3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]benzonitrile
CID 115764563
3-(2-pentylsulfinylethylsulfonyl)benzonitrile
CID 107766831
3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563392
3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563474
2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62034793
ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate
CID 115563389

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile (CID 107767270) is 3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile is CC(C)CCS(=O)(=O)CCS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile?
The InChIKey is ZPBKYODNIUJNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S2/c1-12(2)6-7-20(16,17)8-9-21(18,19)14-5-3-4-13(10-14)11-15/h3-5,10,12H,6-9H2,1-2H3.
What are the key properties of 3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile?
3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile has a molecular weight of 329.44 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 107767270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).