2-(4-heptylphenyl)-1,3-thiazolidine

• ChemBase ID: 44322
• Molecular Formular: C16H25NS
• Molecular Mass: 263.4414
• Monoisotopic Mass: 263.17077081
• SMILES: C1(NCCS1)c1ccc(cc1)CCCCCCC
• Canonical SMILES: CCCCCCCc1ccc(cc1)C1NCCS1
• InChI: InChI=1S/C16H25NS/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)16-17-12-13-18-16/h8-11,16-17H,2-7,12-13H2,1H3
• InChIKey: YATIBVVJYZDFRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-heptylphenyl)-1,3-thiazolidine
• IUPAC Traditional name: 2-(4-heptylphenyl)-1,3-thiazolidine
• Synonyms: 2-(4-Heptylphenyl)-1,3-thiazolane; 2-(4-Hept-1-ylphenyl)-1,3-thiazolidine

Database IDs

• CAS Number: 937602-48-7
• MDL Number: MFCD09027145
• PubChem SID: 162049085
• PubChem CID: 18526240

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8374596
• LogD (pH = 7.4): 4.5704446
• Log P: 5.2711115
• Molar Refractivity: 82.0887 cm^3
• Polarizability: 32.5899 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 67 - 69 °C; 67-69°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%