2-phenyl-1,3-thiazolidine

• ChemBase ID: 44305
• Molecular Formular: C9H11NS
• Molecular Mass: 165.25534
• Monoisotopic Mass: 165.06122036
• SMILES: C1(NCCS1)c1ccccc1
• Canonical SMILES: C1CSC(N1)c1ccccc1
• InChI: InChI=1S/C9H11NS/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5,9-10H,6-7H2
• InChIKey: NXOMVTLTYYYYPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,3-thiazolidine
• IUPAC Traditional name: 2-phenyl-1,3-thiazolidine
• Synonyms: 2-Phenyl-1,3-thiazolane; 2-Phenyl-1,3-thiazolane; 2-Phenyl-1,3-thiazolidine

Database IDs

• CAS Number: 4569-82-8
• MDL Number: MFCD00128238
• PubChem SID: 162049068
• PubChem CID: 20706

CALCULATED PROPERTIES

• Molar Refractivity: 49.4415 cm^3
• Polarizability: 19.744349 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.31629118
• LogD (pH = 7.4): 1.414983
• Log P: 2.0902781

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%