(5S)-5-[2-(methylsulfanyl)ethyl]-3-(propan-2-yl)imidazolidine-2,4-dione

• ChemBase ID: 214342
• Molecular Formular: C9H16N2O2S
• Molecular Mass: 216.30054
• Monoisotopic Mass: 216.09324876
• SMILES: N1(C(=O)N[C@H](C1=O)CCSC)C(C)C
• Canonical SMILES: CSCC[C@@H]1NC(=O)N(C1=O)C(C)C
• InChI: InChI=1S/C9H16N2O2S/c1-6(2)11-8(12)7(4-5-14-3)10-9(11)13/h6-7H,4-5H2,1-3H3,(H,10,13)/t7-/m0/s1
• InChIKey: QCGPGPIPSIKMDN-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-[2-(methylsulfanyl)ethyl]-3-(propan-2-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: (5S)-3-isopropyl-5-[2-(methylsulfanyl)ethyl]imidazolidine-2,4-dione

Database IDs

• PubChem SID: 164270252
• PubChem CID: 7096881

CALCULATED PROPERTIES

• Acid pKa: 12.066222
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7670311
• LogD (pH = 7.4): 0.76702195
• Log P: 0.7670312
• Molar Refractivity: 56.6928 cm^3
• Polarizability: 22.092176 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds