tert-butyl N-[3-hydroxy-1-(thian-4-yl)propyl]carbamate

• ChemBase ID: 812207
• Molecular Formular: C13H25NO3S
• Molecular Mass: 275.4075
• Monoisotopic Mass: 275.15551467
• SMILES: N(C(=O)OC(C)(C)C)C(CCO)C1CCSCC1
• Canonical SMILES: OCCC(C1CCSCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H25NO3S/c1-13(2,3)17-12(16)14-11(4-7-15)10-5-8-18-9-6-10/h10-11,15H,4-9H2,1-3H3,(H,14,16)
• InChIKey: ODPBISPJJZSYOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-hydroxy-1-(thian-4-yl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-hydroxy-1-(thian-4-yl)propyl]carbamate
• Synonyms: TERT-BUTYL [3-HYDROXY-1-(TETRAHYDRO-2H-THIOPYRAN-4-YL)PROPYL]CARBAMATE

Database IDs

• CAS Number: 898405-01-1

CALCULATED PROPERTIES

• Acid pKa: 15.022033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6095243
• LogD (pH = 7.4): 1.6095243
• Log P: 1.6095243
• Molar Refractivity: 74.8908 cm^3
• Polarizability: 29.542187 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%