methyl (2S)-2-isothiocyanato-3-methylbutanoate

• ChemBase ID: 51994
• Molecular Formular: C7H11NO2S
• Molecular Mass: 173.23274
• Monoisotopic Mass: 173.0510496
• SMILES: CC([C@H](N=C=S)C(=O)OC)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)N=C=S
• InChI: InChI=1S/C7H11NO2S/c1-5(2)6(8-4-11)7(9)10-3/h5-6H,1-3H3/t6-/m0/s1
• InChIKey: MFTMQIVHQZBFTC-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-isothiocyanato-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-isothiocyanato-3-methylbutanoate
• Synonyms: Methyl L-2-isothiocyanato-3-methylbutyrate

Database IDs

• CAS Number: 21055-41-4
• MDL Number: MFCD09025710
• PubChem SID: 162056757
• PubChem CID: 7016574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.149787
• LogD (pH = 7.4): 2.149787
• Log P: 2.149787
• Molar Refractivity: 45.6723 cm^3
• Polarizability: 18.271118 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C/1mm
• Density: 1.07

Safety Information

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

Product Information

• Purity: 99%