3-(4-methylsulfonylphenyl)sulfanylpyrazine-2-carbonitrile

C12H9N3O2S2 — CID 55139243

IUPAC3-(4-methylsulfonylphenyl)sulfanylpyrazine-2-carbonitrile
SMILESCS(=O)(=O)c1ccc(Sc2nccnc2C#N)cc1
InChIInChI=1S/C12H9N3O2S2/c1-19(16,17)10-4-2-9(3-5-10)18-12-11(8-13)14-6-7-15-12/h2-7H,1H3
InChIKeyBEBFLDKCHOQCSK-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.90
Rot. Bonds3

About 3-(4-methylsulfonylphenyl)sulfanylpyrazine-2-carbonitrile

3-(4-methylsulfonylphenyl)sulfanylpyrazine-2-carbonitrile (PubChem CID 55139243) has the molecular formula C12H9N3O2S2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)sulfanylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)sulfanylpyrazine-2-carbonitrile
PubChem CID55139243
Molecular FormulaC12H9N3O2S2
Molecular Weight291.36 g/mol
Exact Mass291.01
IUPAC Name3-(4-methylsulfonylphenyl)sulfanylpyrazine-2-carbonitrile
SMILESCS(=O)(=O)c1ccc(Sc2nccnc2C#N)cc1
InChIInChI=1S/C12H9N3O2S2/c1-19(16,17)10-4-2-9(3-5-10)18-12-11(8-13)14-6-7-15-12/h2-7H,1H3
InChIKeyBEBFLDKCHOQCSK-UHFFFAOYSA-N
XLogP1.90
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Pyrazine, 2-methyl-3-phenylthio
CID 245299
3-(Phenylsulfonyl)-2-pyrazinecarbonitrile
CID 10868548
3-Phenylsulfanylpyrazine-2-carbonitrile
CID 12556830
3-(Benzenesulfinyl)pyrazine-2-carbonitrile
CID 14646130
3,6-Dimethyl-2-pyrazinyl 4-fluorophenyl sulfide
CID 901006
2-Methyl-5-[[4-(trifluoromethylsulfonyl)phenyl]sulfanylmethyl]pyrazine
CID 71864671
6-Fluoro-3-(phenylsulfinyl)-2-pyrazinecarbonitrile
CID 17838569
6-Fluoro-3-(phenylsulfonyl)-2-pyrazinecarbonitrile
CID 22662842
6-Fluoro-3-(phenylsulfanyl)-2-pyrazinecarbonitrile
CID 22662849
2-Ethenyl-5-(2-fluorophenyl)sulfonylpyrazine
CID 140104776
3-(Benzenesulfonyl)-5,6-dimethylpyrazine-2-carbonitrile
CID 14646136
3-[(4-Fluorophenyl)sulfanyl]-2-pyrazinecarbonitrile
CID 1471718

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)sulfanylpyrazine-2-carbonitrile?
The IUPAC name of 3-(4-methylsulfonylphenyl)sulfanylpyrazine-2-carbonitrile (CID 55139243) is 3-(4-methylsulfonylphenyl)sulfanylpyrazine-2-carbonitrile.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)sulfanylpyrazine-2-carbonitrile?
The canonical SMILES for 3-(4-methylsulfonylphenyl)sulfanylpyrazine-2-carbonitrile is CS(=O)(=O)c1ccc(Sc2nccnc2C#N)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)sulfanylpyrazine-2-carbonitrile?
The InChIKey is BEBFLDKCHOQCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S2/c1-19(16,17)10-4-2-9(3-5-10)18-12-11(8-13)14-6-7-15-12/h2-7H,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)sulfanylpyrazine-2-carbonitrile?
3-(4-methylsulfonylphenyl)sulfanylpyrazine-2-carbonitrile has a molecular weight of 291.36 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)sulfanylpyrazine-2-carbonitrile is sourced from PubChem (CID 55139243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).