4-(2-methylsulfonylethylsulfanyl)benzonitrile

C10H11NO2S2 — CID 55027974

IUPAC4-(2-methylsulfonylethylsulfanyl)benzonitrile
SMILESCS(=O)(=O)CCSc1ccc(C#N)cc1
InChIInChI=1S/C10H11NO2S2/c1-15(12,13)7-6-14-10-4-2-9(8-11)3-5-10/h2-5H,6-7H2,1H3
InChIKeyGCYSJPZUQAYQAK-UHFFFAOYSA-N
MW241.34 g/mol
LogP1.69
Rot. Bonds4

About 4-(2-methylsulfonylethylsulfanyl)benzonitrile

4-(2-methylsulfonylethylsulfanyl)benzonitrile (PubChem CID 55027974) has the molecular formula C10H11NO2S2 and a molecular weight of 241.34 g/mol. Its IUPAC name is 4-(2-methylsulfonylethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name4-(2-methylsulfonylethylsulfanyl)benzonitrile
PubChem CID55027974
Molecular FormulaC10H11NO2S2
Molecular Weight241.34 g/mol
Exact Mass241.02
IUPAC Name4-(2-methylsulfonylethylsulfanyl)benzonitrile
SMILESCS(=O)(=O)CCSc1ccc(C#N)cc1
InChIInChI=1S/C10H11NO2S2/c1-15(12,13)7-6-14-10-4-2-9(8-11)3-5-10/h2-5H,6-7H2,1H3
InChIKeyGCYSJPZUQAYQAK-UHFFFAOYSA-N
XLogP1.69
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-fluorophenyl)sulfanylethylsulfonyl]benzonitrile
CID 79591983
3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)benzonitrile
CID 81283216
4-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 60917284
4-(3,3-difluorobutylsulfanyl)benzonitrile
CID 84691212
1-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
CID 63658480
3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563392
4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile
CID 64691200
2-methyl-N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 63806927
N-(4-cyanophenyl)-4-(2-methylsulfonylethylsulfanyl)butanamide
CID 63658851
4-(3-methylsulfonylpropylsulfanyl)phenol
CID 63192332
methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate
CID 54377298
N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine
CID 63805871

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylethylsulfanyl)benzonitrile?
The IUPAC name of 4-(2-methylsulfonylethylsulfanyl)benzonitrile (CID 55027974) is 4-(2-methylsulfonylethylsulfanyl)benzonitrile.
What is the SMILES notation for 4-(2-methylsulfonylethylsulfanyl)benzonitrile?
The canonical SMILES for 4-(2-methylsulfonylethylsulfanyl)benzonitrile is CS(=O)(=O)CCSc1ccc(C#N)cc1.
What is the InChIKey of 4-(2-methylsulfonylethylsulfanyl)benzonitrile?
The InChIKey is GCYSJPZUQAYQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S2/c1-15(12,13)7-6-14-10-4-2-9(8-11)3-5-10/h2-5H,6-7H2,1H3.
What are the key properties of 4-(2-methylsulfonylethylsulfanyl)benzonitrile?
4-(2-methylsulfonylethylsulfanyl)benzonitrile has a molecular weight of 241.34 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylethylsulfanyl)benzonitrile is sourced from PubChem (CID 55027974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).