3-{[2-(hydrazinecarbonyl)ethyl]sulfanyl}propanehydrazide

• ChemBase ID: 233440
• Molecular Formular: C6H14N4O2S
• Molecular Mass: 206.26596
• Monoisotopic Mass: 206.08374671
• SMILES: C(=O)(CCSCCC(=O)NN)NN
• Canonical SMILES: NNC(=O)CCSCCC(=O)NN
• InChI: InChI=1S/C6H14N4O2S/c7-9-5(11)1-3-13-4-2-6(12)10-8/h1-4,7-8H2,(H,9,11)(H,10,12)
• InChIKey: BFPOTPQZZKKKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(hydrazinecarbonyl)ethyl]sulfanyl}propanehydrazide
• IUPAC Traditional name: 3-{[2-(hydrazinecarbonyl)ethyl]sulfanyl}propanehydrazide
• Synonyms: 3-[(3-hydrazino-3-oxopropyl)thio]propanohydrazide

Database IDs

• CAS Number: 6292-68-8
• MDL Number: MFCD03961611
• PubChem SID: 164289350
• PubChem CID: 80513

CALCULATED PROPERTIES

• Acid pKa: 12.549103
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.7659119
• LogD (pH = 7.4): -1.7608881
• Log P: -1.760821
• Molar Refractivity: 53.1707 cm^3
• Polarizability: 20.188406 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.083

Product Information

• Purity: 95%