2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile

C11H10N4O2S — CID 169338895

IUPAC2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile
SMILESCS(=O)(=O)Cc1ccc(NN=C(C#N)C#N)cc1
InChIInChI=1S/C11H10N4O2S/c1-18(16,17)8-9-2-4-10(5-3-9)14-15-11(6-12)7-13/h2-5,14H,8H2,1H3
InChIKeyPAQYXRSKGUUJGN-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.05
Rot. Bonds4

About 2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile

2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169338895) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile
PubChem CID169338895
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile
SMILESCS(=O)(=O)Cc1ccc(NN=C(C#N)C#N)cc1
InChIInChI=1S/C11H10N4O2S/c1-18(16,17)8-9-2-4-10(5-3-9)14-15-11(6-12)7-13/h2-5,14H,8H2,1H3
InChIKeyPAQYXRSKGUUJGN-UHFFFAOYSA-N
XLogP1.05
TPSA106.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2-hydroxyethylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339691
2-[(4-ethylphenyl)hydrazinylidene]propanedinitrile
CID 169341976
N-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]acetamide
CID 169341396
methyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-2-phenylpropanoate
CID 169340327
2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylacetic acid
CID 169340122
(1E)-N-(4-chloroanilino)-1-methylsulfonylmethanimidoyl cyanide
CID 117063583
2-[(4-hexoxyphenyl)hydrazinylidene]propanedinitrile
CID 169337835
2-[[4-(difluoromethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169337420
2-[(3-fluoro-4-methylphenyl)hydrazinylidene]propanedinitrile
CID 169337336
4-[2-(dicyanomethylidene)hydrazinyl]benzene-1,2-dicarbonitrile
CID 169337793
methyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate
CID 169337886
4-[[4-[2-(dicyanomethylidene)hydrazinyl]benzoyl]amino]benzamide
CID 169341949

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile (CID 169338895) is 2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile is CS(=O)(=O)Cc1ccc(NN=C(C#N)C#N)cc1.
What is the InChIKey of 2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is PAQYXRSKGUUJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c1-18(16,17)8-9-2-4-10(5-3-9)14-15-11(6-12)7-13/h2-5,14H,8H2,1H3.
What are the key properties of 2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile?
2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 262.29 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169338895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).