N-[3-(methanesulfonylsulfanyl)propyl]-4-(pyren-1-yl)butanamide

• ChemBase ID: 177138
• Molecular Formular: C24H25NO3S2
• Molecular Mass: 439.5902
• Monoisotopic Mass: 439.12758567
• SMILES: c1c2c3c4c(c1)ccc(c4ccc3ccc2)CCCC(=O)NCCCSS(=O)(=O)C
• Canonical SMILES: O=C(CCCc1ccc2c3c1ccc1c3c(cc2)ccc1)NCCCSS(=O)(=O)C
• InChI: InChI=1S/C24H25NO3S2/c1-30(27,28)29-16-4-15-25-22(26)8-3-5-17-9-10-20-12-11-18-6-2-7-19-13-14-21(17)24(20)23(18)19/h2,6-7,9-14H,3-5,8,15-16H2,1H3,(H,25,26)
• InChIKey: GHYWVVCHPGNCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methanesulfonylsulfanyl)propyl]-4-(pyren-1-yl)butanamide
• IUPAC Traditional name: N-[3-(methanesulfonylsulfanyl)propyl]-4-(pyren-1-yl)butanamide
• Synonyms: Methanesulfonothioic Acid S-[2-[[1-Oxo-4-(1-pyrenyl)butyl]amino]propyl] Ester; 1-Pyrenebutyryl Aminopropyl Methanethiosulfonate

Database IDs

• PubChem SID: 164233048
• PubChem CID: 71751884

CALCULATED PROPERTIES

• Acid pKa: 15.668856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.028512
• LogD (pH = 7.4): 4.0285125
• Log P: 4.0285125
• Molar Refractivity: 124.3602 cm^3
• Polarizability: 52.747967 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P989010

A fluoresent compound used for the rapid and selective modification of sulfhydryl groups of enzymes.