ethyl 2-isothiocyanato-3-methylbutanoate

• ChemBase ID: 28658
• Molecular Formular: C8H13NO2S
• Molecular Mass: 187.25932
• Monoisotopic Mass: 187.06669966
• SMILES: C(=NC(C(=O)OCC)C(C)C)=S
• Canonical SMILES: CCOC(=O)C(C(C)C)N=C=S
• InChI: InChI=1S/C8H13NO2S/c1-4-11-8(10)7(6(2)3)9-5-12/h6-7H,4H2,1-3H3
• InChIKey: MWCPMVGNNCNZPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-isothiocyanato-3-methylbutanoate
• IUPAC Traditional name: ethyl 2-isothiocyanato-3-methylbutanoate
• Synonyms: Ethyl 2-isothiocyanato-3-methylbutanoate

Database IDs

• MDL Number: MFCD09972084
• PubChem SID: 160991965
• PubChem CID: 311886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.506595
• LogD (pH = 7.4): 2.506595
• Log P: 2.506595
• Molar Refractivity: 50.4209 cm^3
• Polarizability: 20.109219 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false