N-(2-{[(5-bromothiophen-2-yl)methyl]sulfanyl}ethyl)-2-chloroacetamide

• ChemBase ID: 249361
• Molecular Formular: C9H11BrClNOS2
• Molecular Mass: 328.67674
• Monoisotopic Mass: 326.91539566
• SMILES: s1c(ccc1CSCCNC(=O)CCl)Br
• Canonical SMILES: ClCC(=O)NCCSCc1ccc(s1)Br
• InChI: InChI=1S/C9H11BrClNOS2/c10-8-2-1-7(15-8)6-14-4-3-12-9(13)5-11/h1-2H,3-6H2,(H,12,13)
• InChIKey: KODFJQLYAYTMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(5-bromothiophen-2-yl)methyl]sulfanyl}ethyl)-2-chloroacetamide
• IUPAC Traditional name: N-(2-{[(5-bromothiophen-2-yl)methyl]sulfanyl}ethyl)-2-chloroacetamide
• Synonyms: N-(2-{[(5-bromothien-2-yl)methyl]thio}ethyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD06655737
• PubChem SID: 164305271
• PubChem CID: 4962313

CALCULATED PROPERTIES

• Acid pKa: 12.13286
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9914258
• LogD (pH = 7.4): 2.9914186
• Log P: 2.9914258
• Molar Refractivity: 69.7301 cm^3
• Polarizability: 27.313246 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.038

Product Information

• Purity: 95%