2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid

C13H14N2O2S — CID 113385423

IUPAC2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid
SMILESCSc1cccc(NC(C(=O)O)C2CC2)c1C#N
InChIInChI=1S/C13H14N2O2S/c1-18-11-4-2-3-10(9(11)7-14)15-12(13(16)17)8-5-6-8/h2-4,8,12,15H,5-6H2,1H3,(H,16,17)
InChIKeyMHLRSBFGRGEJQK-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.56
Rot. Bonds5

About 2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid

2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid (PubChem CID 113385423) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid
PubChem CID113385423
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid
SMILESCSc1cccc(NC(C(=O)O)C2CC2)c1C#N
InChIInChI=1S/C13H14N2O2S/c1-18-11-4-2-3-10(9(11)7-14)15-12(13(16)17)8-5-6-8/h2-4,8,12,15H,5-6H2,1H3,(H,16,17)
InChIKeyMHLRSBFGRGEJQK-UHFFFAOYSA-N
XLogP2.56
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid
CID 113416001
2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113385604
2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113457810
2-[(2-methyloxolan-3-yl)amino]-6-methylsulfanylbenzonitrile
CID 113385616
2-(2-bromo-4-cyanoanilino)-2-cyclopropylacetic acid
CID 82797571
2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid
CID 113385439
2-cyclopropyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)acetic acid
CID 103232434
methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate
CID 114283806
2-cyclopropyl-2-(2,6-dibromoanilino)acetic acid
CID 107601020
2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile
CID 106157703
2-methylsulfanyl-6-(thiolan-2-ylmethylamino)benzonitrile
CID 113385606
2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile
CID 113385999

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid?
The IUPAC name of 2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid (CID 113385423) is 2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid.
What is the SMILES notation for 2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid?
The canonical SMILES for 2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid is CSc1cccc(NC(C(=O)O)C2CC2)c1C#N.
What is the InChIKey of 2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid?
The InChIKey is MHLRSBFGRGEJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-18-11-4-2-3-10(9(11)7-14)15-12(13(16)17)8-5-6-8/h2-4,8,12,15H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid?
2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid has a molecular weight of 262.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid is sourced from PubChem (CID 113385423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).