2-{[(5-chlorothiophen-2-yl)methyl]sulfanyl}acetic acid

• ChemBase ID: 242986
• Molecular Formular: C7H7ClO2S2
• Molecular Mass: 222.71228
• Monoisotopic Mass: 221.95759914
• SMILES: s1c(ccc1CSCC(=O)O)Cl
• Canonical SMILES: OC(=O)CSCc1ccc(s1)Cl
• InChI: InChI=1S/C7H7ClO2S2/c8-6-2-1-5(12-6)3-11-4-7(9)10/h1-2H,3-4H2,(H,9,10)
• InChIKey: ZVDHVAAVVIVDBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-chlorothiophen-2-yl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(5-chlorothiophen-2-yl)methyl]sulfanyl}acetic acid
• Synonyms: {[(5-chlorothien-2-yl)methyl]thio}acetic acid

Database IDs

• MDL Number: MFCD06373491
• PubChem SID: 164298896
• PubChem CID: 2535146

CALCULATED PROPERTIES

• Acid pKa: 3.9527483
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.138949
• LogD (pH = 7.4): -0.49169603
• Log P: 2.693846
• Molar Refractivity: 50.7943 cm^3
• Polarizability: 20.13031 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.434

Product Information

• Purity: 95%