methyl (2S)-2-isothiocyanato-4-methylpentanoate

• ChemBase ID: 51996
• Molecular Formular: C8H13NO2S
• Molecular Mass: 187.25932
• Monoisotopic Mass: 187.06669966
• SMILES: C(C[C@H](N=C=S)C(=O)OC)(C)C
• Canonical SMILES: S=C=N[C@H](C(=O)OC)CC(C)C
• InChI: InChI=1S/C8H13NO2S/c1-6(2)4-7(9-5-12)8(10)11-3/h6-7H,4H2,1-3H3/t7-/m0/s1
• InChIKey: GKWLTOCCLNATHO-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-isothiocyanato-4-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-isothiocyanato-4-methylpentanoate
• Synonyms: Methyl L-2-isothiocyanato-4-methylvalerate

Database IDs

• CAS Number: 21055-43-6
• MDL Number: MFCD09025712
• PubChem SID: 162056759
• PubChem CID: 7160618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5164018
• LogD (pH = 7.4): 2.5164018
• Log P: 2.5164018
• Molar Refractivity: 50.3503 cm^3
• Polarizability: 20.109213 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74°C/1mm
• Density: 1.05

Safety Information

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

Product Information

• Purity: 98%