3-(2-chloroacetyl)-1-(1,1-dioxo-1λ6-thiolan-3-yl)urea

• ChemBase ID: 241656
• Molecular Formular: C7H11ClN2O4S
• Molecular Mass: 254.69124
• Monoisotopic Mass: 254.01280552
• SMILES: S1(=O)(=O)CC(NC(=O)NC(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)NC(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C7H11ClN2O4S/c8-3-6(11)10-7(12)9-5-1-2-15(13,14)4-5/h5H,1-4H2,(H2,9,10,11,12)
• InChIKey: IDJVUDPXXRWYED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetyl)-1-(1,1-dioxo-1λ^6-thiolan-3-yl)urea
• IUPAC Traditional name: 3-(2-chloroacetyl)-1-(1,1-dioxo-1λ^6-thiolan-3-yl)urea
• Synonyms: 2-chloro-N-{[(1,1-dioxidotetrahydrothien-3-yl)amino]carbonyl}acetamide

Database IDs

• MDL Number: MFCD06364464
• PubChem SID: 164297566
• PubChem CID: 4961616

CALCULATED PROPERTIES

• Acid pKa: 10.483801
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8341265
• LogD (pH = 7.4): -1.8344759
• Log P: -1.8341221
• Molar Refractivity: 52.9094 cm^3
• Polarizability: 21.628855 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -1.082

Product Information

• Purity: 95%