2-(4-tert-butylphenyl)-1,3-thiazolidine

• ChemBase ID: 44309
• Molecular Formular: C13H19NS
• Molecular Mass: 221.36166
• Monoisotopic Mass: 221.12382061
• SMILES: C1(NCCS1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)C1NCCS1)(C)C
• InChI: InChI=1S/C13H19NS/c1-13(2,3)11-6-4-10(5-7-11)12-14-8-9-15-12/h4-7,12,14H,8-9H2,1-3H3
• InChIKey: KPUXQRCFZKFOPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)-1,3-thiazolidine
• IUPAC Traditional name: 2-(4-tert-butylphenyl)-1,3-thiazolidine
• Synonyms: 2-[4-(tert-Butyl)phenyl]-1,3-thiazolane; 2-[4-(tert-Butyl)phenyl]-1,3-thiazolidine

Database IDs

• CAS Number: 210625-01-7
• MDL Number: MFCD09027137
• PubChem SID: 162049072
• PubChem CID: 5129159

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2135805
• LogD (pH = 7.4): 2.9458942
• Log P: 3.6353343
• Molar Refractivity: 68.1074 cm^3
• Polarizability: 27.047884 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84 °C; 82-84°C

Safety Information

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

Product Information

• Purity: >95%