2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid

C12H14N2O3S — CID 113385439

IUPAC2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid
SMILESCSc1cccc(NCCOCC(=O)O)c1C#N
InChIInChI=1S/C12H14N2O3S/c1-18-11-4-2-3-10(9(11)7-13)14-5-6-17-8-12(15)16/h2-4,14H,5-6,8H2,1H3,(H,15,16)
InChIKeyFGSWNOZDKVEOOA-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.79
Rot. Bonds7

About 2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid

2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid (PubChem CID 113385439) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid
PubChem CID113385439
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid
SMILESCSc1cccc(NCCOCC(=O)O)c1C#N
InChIInChI=1S/C12H14N2O3S/c1-18-11-4-2-3-10(9(11)7-13)14-5-6-17-8-12(15)16/h2-4,14H,5-6,8H2,1H3,(H,15,16)
InChIKeyFGSWNOZDKVEOOA-UHFFFAOYSA-N
XLogP1.79
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide
CID 106236970
methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate
CID 114283806
2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile
CID 106034792
2-[2-(3-bromo-2-cyanoanilino)ethoxy]acetamide
CID 106236951
2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile
CID 106261258
3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid
CID 113416001
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile
CID 114149581
2-[2-(4-cyanoanilino)ethoxy]acetic acid
CID 79456667
2-[2-(2-methoxyethoxy)ethylamino]-6-methylbenzonitrile
CID 114003061
2-[2-(cyclopenten-1-yl)ethylamino]-6-methylsulfanylbenzonitrile
CID 106173597
2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid
CID 113385423
2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile
CID 113385489

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid?
The IUPAC name of 2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid (CID 113385439) is 2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid?
The canonical SMILES for 2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid is CSc1cccc(NCCOCC(=O)O)c1C#N.
What is the InChIKey of 2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid?
The InChIKey is FGSWNOZDKVEOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-18-11-4-2-3-10(9(11)7-13)14-5-6-17-8-12(15)16/h2-4,14H,5-6,8H2,1H3,(H,15,16).
What are the key properties of 2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid?
2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid has a molecular weight of 266.32 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid is sourced from PubChem (CID 113385439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).