2-{[(cyclopropylcarbamoyl)methyl]sulfanyl}benzoic acid

• ChemBase ID: 253578
• Molecular Formular: C12H13NO3S
• Molecular Mass: 251.30152
• Monoisotopic Mass: 251.06161428
• SMILES: c1(C(=O)O)c(SCC(=O)NC2CC2)cccc1
• Canonical SMILES: O=C(NC1CC1)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C12H13NO3S/c14-11(13-8-5-6-8)7-17-10-4-2-1-3-9(10)12(15)16/h1-4,8H,5-7H2,(H,13,14)(H,15,16)
• InChIKey: RLSAQFXXGJFZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(cyclopropylcarbamoyl)methyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[(cyclopropylcarbamoyl)methyl]sulfanyl}benzoic acid
• Synonyms: 2-{[2-(cyclopropylamino)-2-oxoethyl]thio}benzoic acid

Database IDs

• MDL Number: MFCD06660856
• PubChem SID: 164309488
• PubChem CID: 16227913

CALCULATED PROPERTIES

• Acid pKa: 3.3945549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.78478676
• LogD (pH = 7.4): -2.0962923
• Log P: 1.3079933
• Molar Refractivity: 66.2354 cm^3
• Polarizability: 25.420149 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.719

Product Information

• Purity: 95%