3-[(4-methylphenyl)sulfanyl]propanehydrazide

• ChemBase ID: 234787
• Molecular Formular: C10H14N2OS
• Molecular Mass: 210.29596
• Monoisotopic Mass: 210.08268408
• SMILES: C(=O)(CCSc1ccc(cc1)C)NN
• Canonical SMILES: NNC(=O)CCSc1ccc(cc1)C
• InChI: InChI=1S/C10H14N2OS/c1-8-2-4-9(5-3-8)14-7-6-10(13)12-11/h2-5H,6-7,11H2,1H3,(H,12,13)
• InChIKey: BFSJHFNWCPVHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylphenyl)sulfanyl]propanehydrazide
• IUPAC Traditional name: 3-[(4-methylphenyl)sulfanyl]propanehydrazide
• Synonyms: 3-[(4-methylphenyl)thio]propanohydrazide

Database IDs

• MDL Number: MFCD06357858
• PubChem SID: 164290697
• PubChem CID: 2512577

CALCULATED PROPERTIES

• Acid pKa: 12.948953
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6201388
• LogD (pH = 7.4): 1.6226509
• Log P: 1.6226841
• Molar Refractivity: 60.9976 cm^3
• Polarizability: 23.293108 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.524

Product Information

• Purity: 95%