3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile

C16H15NO2S2 — CID 115563392

IUPAC3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile
SMILESCc1ccc(SCCS(=O)(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C16H15NO2S2/c1-13-5-7-15(8-6-13)20-9-10-21(18,19)16-4-2-3-14(11-16)12-17/h2-8,11H,9-10H2,1H3
InChIKeyMHHQGSKLOZZBTA-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.43
Rot. Bonds5

About 3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile

3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile (PubChem CID 115563392) has the molecular formula C16H15NO2S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile
PubChem CID115563392
Molecular FormulaC16H15NO2S2
Molecular Weight317.44 g/mol
Exact Mass317.05
IUPAC Name3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile
SMILESCc1ccc(SCCS(=O)(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C16H15NO2S2/c1-13-5-7-15(8-6-13)20-9-10-21(18,19)16-4-2-3-14(11-16)12-17/h2-8,11H,9-10H2,1H3
InChIKeyMHHQGSKLOZZBTA-UHFFFAOYSA-N
XLogP3.43
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3-chlorophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563484
3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile
CID 115563475
3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563474
3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile
CID 115563482
ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate
CID 115563389
3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile
CID 115563476
1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-methylbenzene
CID 2818837
4-[2-(4-fluorophenyl)sulfanylethylsulfonyl]benzonitrile
CID 79591983
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201607
3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile
CID 107767270
3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile
CID 82004974
4-(2-methylsulfonylethylsulfanyl)benzonitrile
CID 55027974

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile (CID 115563392) is 3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile is Cc1ccc(SCCS(=O)(=O)c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile?
The InChIKey is MHHQGSKLOZZBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S2/c1-13-5-7-15(8-6-13)20-9-10-21(18,19)16-4-2-3-14(11-16)12-17/h2-8,11H,9-10H2,1H3.
What are the key properties of 3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile?
3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile has a molecular weight of 317.44 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile is sourced from PubChem (CID 115563392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).