2-sulfanylbenzamide

• ChemBase ID: 272421
• Molecular Formular: C7H7NOS
• Molecular Mass: 153.20158
• Monoisotopic Mass: 153.02483485
• SMILES: c1(C(=O)N)c(S)cccc1
• Canonical SMILES: NC(=O)c1ccccc1S
• InChI: InChI=1S/C7H7NOS/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H2,8,9)
• InChIKey: RIDMSOMIFFTEJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylbenzamide
• IUPAC Traditional name: 2-sulfanylbenzamide
• Synonyms: 2-sulfanylbenzamide

Database IDs

• MDL Number: MFCD09908243
• PubChem SID: 164328331
• PubChem CID: 350657

CALCULATED PROPERTIES

• Acid pKa: 5.8865457
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.77431154
• LogD (pH = 7.4): -0.26265296
• Log P: 0.9170933
• Molar Refractivity: 43.1462 cm^3
• Polarizability: 16.203798 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.208

Product Information

• Purity: 95%