2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylacetic acid

C11H8N4O2S — CID 169340122

IUPAC2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylacetic acid
SMILESN#CC(C#N)=NNc1ccc(SCC(=O)O)cc1
InChIInChI=1S/C11H8N4O2S/c12-5-9(6-13)15-14-8-1-3-10(4-2-8)18-7-11(16)17/h1-4,14H,7H2,(H,16,17)
InChIKeyUTLXZJOEZLSNBZ-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.68
Rot. Bonds5

About 2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylacetic acid

2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylacetic acid (PubChem CID 169340122) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylacetic acid
PubChem CID169340122
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylacetic acid
SMILESN#CC(C#N)=NNc1ccc(SCC(=O)O)cc1
InChIInChI=1S/C11H8N4O2S/c12-5-9(6-13)15-14-8-1-3-10(4-2-8)18-7-11(16)17/h1-4,14H,7H2,(H,16,17)
InChIKeyUTLXZJOEZLSNBZ-UHFFFAOYSA-N
XLogP1.68
TPSA109.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
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-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid
CID 54542120
methyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-2-phenylpropanoate
CID 169340327
N-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]acetamide
CID 169341396
1-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]pyrazole-3-carboxylic acid
CID 169339917
2-[4-(2-methylpropanoylamino)phenyl]sulfanylacetic acid
CID 59082373
4-[[4-[2-(dicyanomethylidene)hydrazinyl]benzoyl]amino]benzamide
CID 169341949
2-[[4-(2-hydroxyethylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339691
2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339731
2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid
CID 23382692
4-[2-(dicyanomethylidene)hydrazinyl]benzene-1,2-dicarbonitrile
CID 169337793
2-[[4-(1-benzofuran-2-carbonyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339945
2-[[4-(3,4-dimethoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile
CID 169341217

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylacetic acid (CID 169340122) is 2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylacetic acid is N#CC(C#N)=NNc1ccc(SCC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylacetic acid?
The InChIKey is UTLXZJOEZLSNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c12-5-9(6-13)15-14-8-1-3-10(4-2-8)18-7-11(16)17/h1-4,14H,7H2,(H,16,17).
What are the key properties of 2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylacetic acid?
2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylacetic acid has a molecular weight of 260.28 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 169340122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).