tert-butyl 4-(1,1-dioxo-1λ6,4-thiomorpholin-4-yl)piperidine-1-carboxylate

• ChemBase ID: 248187
• Molecular Formular: C14H26N2O4S
• Molecular Mass: 318.43224
• Monoisotopic Mass: 318.16132832
• SMILES: S1(=O)(=O)CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCS(=O)(=O)CC1)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O4S/c1-14(2,3)20-13(17)16-6-4-12(5-7-16)15-8-10-21(18,19)11-9-15/h12H,4-11H2,1-3H3
• InChIKey: OYMYFZXGTCYHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)piperidine-1-carboxylate

Database IDs

• PubChem SID: 164304097
• PubChem CID: 71758404

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2279305
• LogD (pH = 7.4): -0.22259098
• Log P: -0.22252248
• Molar Refractivity: 80.7414 cm^3
• Polarizability: 32.7157 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.656

Product Information

• Purity: 95%