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

• ChemBase ID: 44617
• Molecular Formular: C10H13NS
• Molecular Mass: 179.28192
• Monoisotopic Mass: 179.07687042
• SMILES: C1(NCCS1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1NCCS1
• InChI: InChI=1S/C10H13NS/c1-8-2-4-9(5-3-8)10-11-6-7-12-10/h2-5,10-11H,6-7H2,1H3
• InChIKey: NLKGQUAQKCOAHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-1,3-thiazolidine
• IUPAC Traditional name: 2-(4-methylphenyl)-1,3-thiazolidine
• Synonyms: 2-(4-Methylphenyl)-1,3-thiazolane; 2-p-Tolyl-thiazolidine

Database IDs

• CAS Number: 67086-82-2
• MDL Number: MFCD00222822
• PubChem SID: 162049380
• PubChem CID: 2771069

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.16142516
• LogD (pH = 7.4): 1.8948163
• Log P: 2.6036994
• Molar Refractivity: 54.4827 cm^3
• Polarizability: 21.510351 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C
• Partition Coefficient: 2.385

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%