ethyl N-(4-amino-1,1-dioxo-1λ6-thiolan-3-yl)carbamate

• ChemBase ID: 310683
• Molecular Formular: C7H14N2O4S
• Molecular Mass: 222.26206
• Monoisotopic Mass: 222.06742794
• SMILES: S1(=O)(=O)CC(C(C1)N)NC(=O)OCC
• Canonical SMILES: CCOC(=O)NC1CS(=O)(=O)CC1N
• InChI: InChI=1S/C7H14N2O4S/c1-2-13-7(10)9-6-4-14(11,12)3-5(6)8/h5-6H,2-4,8H2,1H3,(H,9,10)
• InChIKey: ZHLPCTGYIDZBNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(4-amino-1,1-dioxo-1λ^6-thiolan-3-yl)carbamate
• IUPAC Traditional name: ethyl N-(4-amino-1,1-dioxo-1λ^6-thiolan-3-yl)carbamate
• Synonyms: ethyl (4-amino-1,1-dioxidotetrahydro-3-thienyl)carbamate

Database IDs

• CAS Number: 300670-11-5
• MDL Number: MFCD00570483

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9100816
• LogD (pH = 7.4): -2.2642272
• Log P: -1.8476061
• Molar Refractivity: 48.6268 cm^3
• Polarizability: 20.649212 Å^3
• Polar Surface Area: 98.49 Å^2