(3S)-4-[(tert-butoxy)carbonyl]thiomorpholine-3-carboxylic acid

• ChemBase ID: 811981
• Molecular Formular: C10H17NO4S
• Molecular Mass: 247.31128
• Monoisotopic Mass: 247.08782903
• SMILES: [C@@H]1(CSCCN1C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CSCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-4-5-16-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1
• InChIKey: CTDIKDIZNAGMFK-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-[(tert-butoxy)carbonyl]thiomorpholine-3-carboxylic acid
• IUPAC Traditional name: (3S)-4-(tert-butoxycarbonyl)thiomorpholine-3-carboxylic acid
• Synonyms: (S)-4-BOC-THIOMORPHOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 128453-98-5

CALCULATED PROPERTIES

• Acid pKa: 3.9012456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46308166
• LogD (pH = 7.4): -2.0715342
• Log P: 1.141413
• Molar Refractivity: 60.8785 cm^3
• Polarizability: 23.996986 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%