2-({[(3-bromophenyl)carbamoyl]methyl}sulfanyl)acetic acid

• ChemBase ID: 262972
• Molecular Formular: C10H10BrNO3S
• Molecular Mass: 304.1603
• Monoisotopic Mass: 302.95647619
• SMILES: C(=O)(Nc1cc(Br)ccc1)CSCC(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1)Br)CSCC(=O)O
• InChI: InChI=1S/C10H10BrNO3S/c11-7-2-1-3-8(4-7)12-9(13)5-16-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
• InChIKey: QTVXJTMTMLWPBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3-bromophenyl)carbamoyl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[(3-bromophenyl)carbamoyl]methyl}sulfanyl)acetic acid
• Synonyms: 2-({[(3-bromophenyl)carbamoyl]methyl}sulfanyl)acetic acid

Database IDs

• MDL Number: MFCD06067459
• PubChem SID: 164318882
• PubChem CID: 20119720

CALCULATED PROPERTIES

• Acid pKa: 3.163006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5520327
• LogD (pH = 7.4): -1.6917934
• Log P: 1.7599329
• Molar Refractivity: 67.2562 cm^3
• Polarizability: 25.42817 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 2.001

Product Information

• Purity: 95%