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

C12H12N4O3S — CID 169339691

IUPAC2-[[4-(2-hydroxyethylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc(CS(=O)(=O)CCO)cc1
InChIInChI=1S/C12H12N4O3S/c13-7-12(8-14)16-15-11-3-1-10(2-4-11)9-20(18,19)6-5-17/h1-4,15,17H,5-6,9H2
InChIKeyPVYMOTVMYARUBS-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.41
Rot. Bonds6

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

2-[[4-(2-hydroxyethylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169339691) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-[[4-(2-hydroxyethylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(2-hydroxyethylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile
PubChem CID169339691
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name2-[[4-(2-hydroxyethylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc(CS(=O)(=O)CCO)cc1
InChIInChI=1S/C12H12N4O3S/c13-7-12(8-14)16-15-11-3-1-10(2-4-11)9-20(18,19)6-5-17/h1-4,15,17H,5-6,9H2
InChIKeyPVYMOTVMYARUBS-UHFFFAOYSA-N
XLogP0.41
TPSA126.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169338895
2-[(4-ethylphenyl)hydrazinylidene]propanedinitrile
CID 169341976
N-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]acetamide
CID 169341396
3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344609
2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylacetic acid
CID 169340122
methyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-2-phenylpropanoate
CID 169340327
2-[[4-(difluoromethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169337420
4-[2-(dicyanomethylidene)hydrazinyl]benzene-1,2-dicarbonitrile
CID 169337793
4-(cyanomethylsulfonylmethyl)-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 9429063
4-[[4-[2-(dicyanomethylidene)hydrazinyl]benzoyl]amino]benzamide
CID 169341949
7-[2-(dicyanomethylidene)hydrazinyl]naphthalene-1,3-disulfonic acid
CID 169337655
1-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]pyrazole-3-carboxylic acid
CID 169339917

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-hydroxyethylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[4-(2-hydroxyethylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile (CID 169339691) is 2-[[4-(2-hydroxyethylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(2-hydroxyethylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(2-hydroxyethylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1ccc(CS(=O)(=O)CCO)cc1.
What is the InChIKey of 2-[[4-(2-hydroxyethylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is PVYMOTVMYARUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c13-7-12(8-14)16-15-11-3-1-10(2-4-11)9-20(18,19)6-5-17/h1-4,15,17H,5-6,9H2.
What are the key properties of 2-[[4-(2-hydroxyethylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile?
2-[[4-(2-hydroxyethylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 292.32 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-hydroxyethylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169339691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).