methyl 4-[5-(1,2-dithiolan-3-yl)pentanamido]benzoate

• ChemBase ID: 226988
• Molecular Formular: C16H21NO3S2
• Molecular Mass: 339.47284
• Monoisotopic Mass: 339.09628554
• SMILES: C(=O)(c1ccc(NC(=O)CCCCC2SSCC2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CCCCC1CCSS1
• InChI: InChI=1S/C16H21NO3S2/c1-20-16(19)12-6-8-13(9-7-12)17-15(18)5-3-2-4-14-10-11-21-22-14/h6-9,14H,2-5,10-11H2,1H3,(H,17,18)
• InChIKey: QVPZBAFFQDXPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[5-(1,2-dithiolan-3-yl)pentanamido]benzoate
• IUPAC Traditional name: methyl 4-[5-(1,2-dithiolan-3-yl)pentanamido]benzoate

Database IDs

• PubChem SID: 164282898
• PubChem CID: 71754130

CALCULATED PROPERTIES

• Acid pKa: 13.4308
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5515583
• LogD (pH = 7.4): 3.5515578
• Log P: 3.5515583
• Molar Refractivity: 94.674 cm^3
• Polarizability: 36.12021 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds