(4S)-3-(2-chloroacetyl)-1,3-thiazolidine-4-carbonitrile

• ChemBase ID: 815617
• Molecular Formular: C6H7ClN2OS
• Molecular Mass: 190.65058
• Monoisotopic Mass: 189.99676153
• SMILES: S1CN([C@H](C1)C#N)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CSC[C@@H]1C#N
• InChI: InChI=1S/C6H7ClN2OS/c7-1-6(10)9-4-11-3-5(9)2-8/h5H,1,3-4H2/t5-/m0/s1
• InChIKey: WPMZIZVPJORINX-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3-(2-chloroacetyl)-1,3-thiazolidine-4-carbonitrile
• IUPAC Traditional name: (4S)-3-(2-chloroacetyl)-1,3-thiazolidine-4-carbonitrile
• Synonyms: (S)-3-(2-chloroacetyl)thiazolidine-4-carbonitrile

Database IDs

• CAS Number: 739364-90-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.03150261
• LogD (pH = 7.4): -0.03150261
• Log P: -0.03150261
• Molar Refractivity: 44.1225 cm^3
• Polarizability: 17.118877 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%