4-Cyano-4-(thiobenzoylthio)pentanoic acid

C₁₃H₁₃NO₂S₂CAS 201611-92-9279.37 g/mol

Open in Covalent MOL file

Carboxylic acid Nitrile Sulfide

Properties

Molecular formula: C₁₃H₁₃NO₂S₂
Molar mass: 279.37 g/mol
Exact mass: 279.0388 Da
logP: 3.24Crippen estimate
Polar surface area: 61.1 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

201611-92-9

SMILES

CC(CCC(=O)O)(C#N)SC(=S)C1=CC=CC=C1

InChIKey

YNKQCPNHMVAWHN-UHFFFAOYSA-N

InChI

InChI=1S/C13H13NO2S2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16)

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Names and synonyms

1 names

4-Cyano-4-[(phenylcarbonothioyl)thio]pentanoic Acid

Work with 4-Cyano-4-(thiobenzoylthio)pentanoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Cyanopropan-2-yl benzodithioate201611-85-050 % similar ((Phenylthioxomethyl)thio)acetic acid942-91-647 % similar 4,4′-Azobis[4-cyanopentanoic acid]2638-94-043 % similar 3-Benzoylpropionic acid2051-95-840 % similar 2-Phenyl-2-propyl benzodithioate201611-77-040 % similar δ-Oxobenzenepentanoic acid1501-05-939 % similar 5-Benzoylvaleric acid4144-62-139 % similar ζ-Oxobenzeneheptanoic acid7472-43-738 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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