2-[4-(1,3-dithiolan-2-yl)phenoxy]acetohydrazide

• ChemBase ID: 101968
• Molecular Formular: C11H14N2O2S2
• Molecular Mass: 270.37106
• Monoisotopic Mass: 270.0496697
• SMILES: C1(SCCS1)c1ccc(OCC(=O)NN)cc1
• Canonical SMILES: NNC(=O)COc1ccc(cc1)C1SCCS1
• InChI: InChI=1S/C11H14N2O2S2/c12-13-10(14)7-15-9-3-1-8(2-4-9)11-16-5-6-17-11/h1-4,11H,5-7,12H2,(H,13,14)
• InChIKey: YTPFBADZNZQMCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-dithiolan-2-yl)phenoxy]acetohydrazide
• IUPAC Traditional name: 2-[4-(1,3-dithiolan-2-yl)phenoxy]acetohydrazide
• Synonyms: 2-[4-(1,3-dithiolan-2-yl)phenoxy]ethanohydrazide

Database IDs

• CAS Number: 261959-05-1
• MDL Number: MFCD00662623
• PubChem SID: 162088177
• PubChem CID: 2743539

CALCULATED PROPERTIES

• Acid pKa: 11.873003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2549701
• LogD (pH = 7.4): 1.2563573
• Log P: 1.2563884
• Molar Refractivity: 72.7955 cm^3
• Polarizability: 28.25691 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%