1,4-dimethyl (2S)-2-isothiocyanatobutanedioate

• ChemBase ID: 52108
• Molecular Formular: C7H9NO4S
• Molecular Mass: 203.21566
• Monoisotopic Mass: 203.02522877
• SMILES: O(C(=O)C[C@H](N=C=S)C(=O)OC)C
• Canonical SMILES: S=C=N[C@H](C(=O)OC)CC(=O)OC
• InChI: InChI=1S/C7H9NO4S/c1-11-6(9)3-5(8-4-13)7(10)12-2/h5H,3H2,1-2H3/t5-/m0/s1
• InChIKey: NWHDEBYHAZNXDQ-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl (2S)-2-isothiocyanatobutanedioate
• IUPAC Traditional name: 1,4-dimethyl (2S)-2-isothiocyanatobutanedioate
• Synonyms: Dimethyl L-isothiocyanatosuccinate

Database IDs

• CAS Number: 121928-38-9
• MDL Number: MFCD08461791
• PubChem SID: 162056871
• PubChem CID: 2758569

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7663738
• LogD (pH = 7.4): 0.7663738
• Log P: 0.7663738
• Molar Refractivity: 47.4812 cm^3
• Polarizability: 19.123571 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112°C/1mm
• Density: 1.23

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 99%