tert-butyl (4S)-4-cyano-1,3-thiazolidine-3-carboxylate

• ChemBase ID: 815681
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: S1CN([C@H](C1)C#N)C(=O)OC(C)(C)C
• Canonical SMILES: N#C[C@H]1CSCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H14N2O2S/c1-9(2,3)13-8(12)11-6-14-5-7(11)4-10/h7H,5-6H2,1-3H3/t7-/m0/s1
• InChIKey: HTZOKOCBWIYDLT-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (4S)-4-cyano-1,3-thiazolidine-3-carboxylate
• IUPAC Traditional name: tert-butyl (4S)-4-cyano-1,3-thiazolidine-3-carboxylate
• Synonyms: (S)-tert-butyl 4-cyanothiazolidine-3-carboxylate

Database IDs

• CAS Number: 884006-57-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1044043
• LogD (pH = 7.4): 1.1044043
• Log P: 1.1044043
• Molar Refractivity: 54.7985 cm^3
• Polarizability: 21.436903 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%