tert-butyl N-(thietan-3-yl)carbamate

• ChemBase ID: 65273
• Molecular Formular: C8H15NO2S
• Molecular Mass: 189.2752
• Monoisotopic Mass: 189.08234973
• SMILES: C1(NC(=O)OC(C)(C)C)CSC1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CSC1
• InChI: InChI=1S/C8H15NO2S/c1-8(2,3)11-7(10)9-6-4-12-5-6/h6H,4-5H2,1-3H3,(H,9,10)
• InChIKey: GXDVIWSAGRLVMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(thietan-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(thietan-3-yl)carbamate
• Synonyms: Thietan-3-yl-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 943437-98-7
• MDL Number: MFCD18325185
• PubChem SID: 162031012
• PubChem CID: 57415771

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.2875644
• LogD (pH = 7.4): 1.2875643
• Log P: 1.2875644
• Molar Refractivity: 49.8221 cm^3
• Polarizability: 19.720259 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.592743
• H Acceptors: 1
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%