2-[(naphthalen-1-ylmethyl)sulfanyl]acetohydrazide

• ChemBase ID: 74215
• Molecular Formular: C13H14N2OS
• Molecular Mass: 246.32806
• Monoisotopic Mass: 246.08268408
• SMILES: S(Cc1c2c(ccc1)cccc2)CC(=O)NN
• Canonical SMILES: NNC(=O)CSCc1cccc2c1cccc2
• InChI: InChI=1S/C13H14N2OS/c14-15-13(16)9-17-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9,14H2,(H,15,16)
• InChIKey: TXNPYVHNSAKCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(naphthalen-1-ylmethyl)sulfanyl]acetohydrazide
• IUPAC Traditional name: 2-[(naphthalen-1-ylmethyl)sulfanyl]acetohydrazide
• Synonyms: 2-(Naphth-1-ylmethylthio)acethydrazide

Database IDs

• MDL Number: MFCD01566874
• PubChem SID: 162039134
• PubChem CID: 2737033

CALCULATED PROPERTIES

• Acid pKa: 12.991031
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8945469
• LogD (pH = 7.4): 1.8969507
• Log P: 1.8969826
• Molar Refractivity: 72.5422 cm^3
• Polarizability: 29.092613 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-113°C

Safety Information

• Storage Warning: Irritant