1-[2-(thiomorpholin-4-yl)ethyl]imidazolidin-2-one

• ChemBase ID: 61662
• Molecular Formular: C9H17N3OS
• Molecular Mass: 215.31578
• Monoisotopic Mass: 215.10923318
• SMILES: C1(=O)N(CCN2CCSCC2)CCN1
• Canonical SMILES: O=C1NCCN1CCN1CCSCC1
• InChI: InChI=1S/C9H17N3OS/c13-9-10-1-2-12(9)4-3-11-5-7-14-8-6-11/h1-8H2,(H,10,13)
• InChIKey: FAQHBYPVKKSELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(thiomorpholin-4-yl)ethyl]imidazolidin-2-one
• IUPAC Traditional name: 1-[2-(thiomorpholin-4-yl)ethyl]imidazolidin-2-one
• Synonyms: 1-[2-(Thiomorpholin-4-yl)ethyl]imidazolidin-2-one

Database IDs

• MDL Number: MFCD19982779
• PubChem SID: 162027403
• PubChem CID: 56773865

CALCULATED PROPERTIES

• Acid pKa: 14.257678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6063817
• LogD (pH = 7.4): -0.9198381
• Log P: -0.48452732
• Molar Refractivity: 59.2429 cm^3
• Polarizability: 22.79603 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131 °C; 129-131°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%