2-{[(3-methylphenyl)methyl]sulfanyl}acetohydrazide

• ChemBase ID: 27392
• Molecular Formular: C10H14N2OS
• Molecular Mass: 210.29596
• Monoisotopic Mass: 210.08268408
• SMILES: C(=O)(NN)CSCc1cc(ccc1)C
• Canonical SMILES: NNC(=O)CSCc1cccc(c1)C
• InChI: InChI=1S/C10H14N2OS/c1-8-3-2-4-9(5-8)6-14-7-10(13)12-11/h2-5H,6-7,11H2,1H3,(H,12,13)
• InChIKey: NCTMGRVFAJXGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-methylphenyl)methyl]sulfanyl}acetohydrazide
• IUPAC Traditional name: 2-{[(3-methylphenyl)methyl]sulfanyl}acetohydrazide
• Synonyms: 2-[(3-Methylbenzyl)thio]acetohydrazide

Database IDs

• MDL Number: MFCD04058073
• PubChem SID: 160990699
• PubChem CID: 17373041

CALCULATED PROPERTIES

• Acid pKa: 12.954898
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4184915
• LogD (pH = 7.4): 1.4208952
• Log P: 1.4209272
• Molar Refractivity: 61.1332 cm^3
• Polarizability: 23.31379 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false