1-{5-[(2-hydroxyethyl)sulfanyl]-4-nitrothiophen-2-yl}ethan-1-one

• ChemBase ID: 101618
• Molecular Formular: C8H9NO4S2
• Molecular Mass: 247.29136
• Monoisotopic Mass: 246.99729977
• SMILES: c1(c(sc(c1)C(=O)C)SCCO)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(sc1SCCO)C(=O)C
• InChI: InChI=1S/C8H9NO4S2/c1-5(11)7-4-6(9(12)13)8(15-7)14-3-2-10/h4,10H,2-3H2,1H3
• InChIKey: FMJZSKDZSDSXRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(2-hydroxyethyl)sulfanyl]-4-nitrothiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[(2-hydroxyethyl)sulfanyl]-4-nitrothiophen-2-yl}ethanone
• Synonyms: 1-{5-[(2-hydroxyethyl)thio]-4-nitro-2-thienyl}ethan-1-one

Database IDs

• CAS Number: 845266-22-0
• MDL Number: MFCD00098110
• PubChem SID: 162088052
• PubChem CID: 1797096

CALCULATED PROPERTIES

• Acid pKa: 14.579077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2281846
• LogD (pH = 7.4): 1.2281846
• Log P: 1.2281846
• Molar Refractivity: 59.0897 cm^3
• Polarizability: 22.172241 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%