2-[(2-nitrothiophen-3-yl)sulfanyl]acetic acid

• ChemBase ID: 258602
• Molecular Formular: C6H5NO4S2
• Molecular Mass: 219.2382
• Monoisotopic Mass: 218.96599965
• SMILES: c1([N+](=O)[O-])c(ccs1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1ccsc1[N+](=O)[O-]
• InChI: InChI=1S/C6H5NO4S2/c8-5(9)3-13-4-1-2-12-6(4)7(10)11/h1-2H,3H2,(H,8,9)
• InChIKey: MEEZSVKAWULOFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-nitrothiophen-3-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2-nitrothiophen-3-yl)sulfanyl]acetic acid
• Synonyms: 2-[(2-nitrothiophen-3-yl)sulfanyl]acetic acid

Database IDs

• MDL Number: MFCD11809546
• PubChem SID: 164314512
• PubChem CID: 4229372

CALCULATED PROPERTIES

• Acid pKa: 2.9215355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8789923
• LogD (pH = 7.4): -1.8286626
• Log P: 1.6545345
• Molar Refractivity: 48.6395 cm^3
• Polarizability: 18.390575 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 1.434

Product Information

• Purity: 95%