5-[2-(methylsulfanyl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 181565
• Molecular Formular: C6H10N2O2S
• Molecular Mass: 174.2208
• Monoisotopic Mass: 174.04629857
• SMILES: N1C(=O)NC(C1=O)CCSC
• Canonical SMILES: CSCCC1NC(=O)NC1=O
• InChI: InChI=1S/C6H10N2O2S/c1-11-3-2-4-5(9)8-6(10)7-4/h4H,2-3H2,1H3,(H2,7,8,9,10)
• InChIKey: SBKRXUMXMKBCLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(methylsulfanyl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(2-methylthioethyl)hydantoin
• Synonyms: 5-(2-Methylsulfanyl-ethyl)-imidazolidine-2,4-dione; 5-(2-methylthioethyl)hydantoin

Database IDs

• CAS Number: 13253-44-6
• MDL Number: MFCD00143392
• PubChem SID: 164237475
• PubChem CID: 567982

CALCULATED PROPERTIES

• Acid pKa: 8.939642
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.23018382
• LogD (pH = 7.4): -0.24224293
• Log P: -0.23002785
• Molar Refractivity: 42.6287 cm^3
• Polarizability: 16.609886 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): -1.024

Product Information

• Purity: 95%; 97%
• Classification: Derivatives & analogs of Natural Compounds