2-(methylsulfanyl)benzohydrazide

• ChemBase ID: 41867
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: c1(C(=O)NN)c(SC)cccc1
• Canonical SMILES: NNC(=O)c1ccccc1SC
• InChI: InChI=1S/C8H10N2OS/c1-12-7-5-3-2-4-6(7)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)
• InChIKey: KTPHBJHTENOTCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)benzohydrazide
• IUPAC Traditional name: 2-(methylsulfanyl)benzohydrazide
• Synonyms: 2-(Methylsulfanyl)benzenecarbohydrazide; 2-(Methylthio)benzoic acid hydrazide

Database IDs

• CAS Number: 885949-42-8
• MDL Number: MFCD06200979
• PubChem SID: 162046630
• PubChem CID: 2764151

CALCULATED PROPERTIES

• Acid pKa: 13.881537
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1548165
• LogD (pH = 7.4): 1.1556172
• Log P: 1.1556276
• Molar Refractivity: 52.3794 cm^3
• Polarizability: 19.473413 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104 °C; 102-104°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%