2-(4-cyano-3-methylphenyl)sulfanylethanesulfonamide

C10H12N2O2S2 — CID 81276418

IUPAC2-(4-cyano-3-methylphenyl)sulfanylethanesulfonamide
SMILESCc1cc(SCCS(N)(=O)=O)ccc1C#N
InChIInChI=1S/C10H12N2O2S2/c1-8-6-10(3-2-9(8)7-11)15-4-5-16(12,13)14/h2-3,6H,4-5H2,1H3,(H2,12,13,14)
InChIKeyZGCKJIUBZTZCJU-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.25
Rot. Bonds4

About 2-(4-cyano-3-methylphenyl)sulfanylethanesulfonamide

2-(4-cyano-3-methylphenyl)sulfanylethanesulfonamide (PubChem CID 81276418) has the molecular formula C10H12N2O2S2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-(4-cyano-3-methylphenyl)sulfanylethanesulfonamide.

Molecular Properties

Compound Name2-(4-cyano-3-methylphenyl)sulfanylethanesulfonamide
PubChem CID81276418
Molecular FormulaC10H12N2O2S2
Molecular Weight256.35 g/mol
Exact Mass256.03
IUPAC Name2-(4-cyano-3-methylphenyl)sulfanylethanesulfonamide
SMILESCc1cc(SCCS(N)(=O)=O)ccc1C#N
InChIInChI=1S/C10H12N2O2S2/c1-8-6-10(3-2-9(8)7-11)15-4-5-16(12,13)14/h2-3,6H,4-5H2,1H3,(H2,12,13,14)
InChIKeyZGCKJIUBZTZCJU-UHFFFAOYSA-N
XLogP1.25
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethylsulfanyl-2-methylbenzonitrile
CID 66878285
2-methyl-4-methylsulfanylbenzonitrile
CID 59186105
4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 75450781
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile
CID 81282620
2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]ethanesulfonamide
CID 107061618
2-(4-cyano-6-methylpyrimidin-2-yl)sulfanylethanesulfonamide
CID 107553071
4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile
CID 103288473
4-(2-methylsulfonylethylsulfanyl)benzonitrile
CID 55027974
2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 81282201
2-(4-cyano-3-methylphenyl)ethanesulfonic acid
CID 135259998
3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid
CID 81273969
[2-cyano-5-(trifluoromethylsulfanyl)phenyl]methanesulfonamide
CID 153367368

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-3-methylphenyl)sulfanylethanesulfonamide?
The IUPAC name of 2-(4-cyano-3-methylphenyl)sulfanylethanesulfonamide (CID 81276418) is 2-(4-cyano-3-methylphenyl)sulfanylethanesulfonamide.
What is the SMILES notation for 2-(4-cyano-3-methylphenyl)sulfanylethanesulfonamide?
The canonical SMILES for 2-(4-cyano-3-methylphenyl)sulfanylethanesulfonamide is Cc1cc(SCCS(N)(=O)=O)ccc1C#N.
What is the InChIKey of 2-(4-cyano-3-methylphenyl)sulfanylethanesulfonamide?
The InChIKey is ZGCKJIUBZTZCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S2/c1-8-6-10(3-2-9(8)7-11)15-4-5-16(12,13)14/h2-3,6H,4-5H2,1H3,(H2,12,13,14).
What are the key properties of 2-(4-cyano-3-methylphenyl)sulfanylethanesulfonamide?
2-(4-cyano-3-methylphenyl)sulfanylethanesulfonamide has a molecular weight of 256.35 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3-methylphenyl)sulfanylethanesulfonamide is sourced from PubChem (CID 81276418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).