3-[benzenesulfonyl(methylsulfanyl)methyl]benzonitrile

C15H13NO2S2 — CID 10968696

IUPAC3-[benzenesulfonyl(methylsulfanyl)methyl]benzonitrile
SMILESCSC(c1cccc(C#N)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H13NO2S2/c1-19-15(13-7-5-6-12(10-13)11-16)20(17,18)14-8-3-2-4-9-14/h2-10,15H,1H3
InChIKeyZWIINXCEXQKLMJ-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.39
Rot. Bonds4

About 3-[benzenesulfonyl(methylsulfanyl)methyl]benzonitrile

3-[benzenesulfonyl(methylsulfanyl)methyl]benzonitrile (PubChem CID 10968696) has the molecular formula C15H13NO2S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-[benzenesulfonyl(methylsulfanyl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[benzenesulfonyl(methylsulfanyl)methyl]benzonitrile
PubChem CID10968696
Molecular FormulaC15H13NO2S2
Molecular Weight303.41 g/mol
Exact Mass303.04
IUPAC Name3-[benzenesulfonyl(methylsulfanyl)methyl]benzonitrile
SMILESCSC(c1cccc(C#N)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H13NO2S2/c1-19-15(13-7-5-6-12(10-13)11-16)20(17,18)14-8-3-2-4-9-14/h2-10,15H,1H3
InChIKeyZWIINXCEXQKLMJ-UHFFFAOYSA-N
XLogP3.39
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1S)-1-phenylethyl]benzonitrile
CID 118361851
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-[1-(1-phenylethylamino)ethyl]benzonitrile
CID 43755971
3-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide
CID 103837026
3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563474
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-[bromo-(3-cyanophenyl)methyl]benzonitrile
CID 22767699
1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile
CID 123305757
4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzonitrile
CID 100939626
3-cyano-N-(1-phenylpropan-2-yl)benzenesulfonamide
CID 63010767
3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563392
4-[(3R)-3-phenylbut-1-ynyl]benzonitrile
CID 138911176

Frequently Asked Questions

What is the IUPAC name of 3-[benzenesulfonyl(methylsulfanyl)methyl]benzonitrile?
The IUPAC name of 3-[benzenesulfonyl(methylsulfanyl)methyl]benzonitrile (CID 10968696) is 3-[benzenesulfonyl(methylsulfanyl)methyl]benzonitrile.
What is the SMILES notation for 3-[benzenesulfonyl(methylsulfanyl)methyl]benzonitrile?
The canonical SMILES for 3-[benzenesulfonyl(methylsulfanyl)methyl]benzonitrile is CSC(c1cccc(C#N)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[benzenesulfonyl(methylsulfanyl)methyl]benzonitrile?
The InChIKey is ZWIINXCEXQKLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S2/c1-19-15(13-7-5-6-12(10-13)11-16)20(17,18)14-8-3-2-4-9-14/h2-10,15H,1H3.
What are the key properties of 3-[benzenesulfonyl(methylsulfanyl)methyl]benzonitrile?
3-[benzenesulfonyl(methylsulfanyl)methyl]benzonitrile has a molecular weight of 303.41 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzenesulfonyl(methylsulfanyl)methyl]benzonitrile is sourced from PubChem (CID 10968696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).