methyl 4-isothiocyanatobutanoate

• ChemBase ID: 249413
• Molecular Formular: C6H9NO2S
• Molecular Mass: 159.20616
• Monoisotopic Mass: 159.03539953
• SMILES: C(=S)=NCCCC(=O)OC
• Canonical SMILES: S=C=NCCCC(=O)OC
• InChI: InChI=1S/C6H9NO2S/c1-9-6(8)3-2-4-7-5-10/h2-4H2,1H3
• InChIKey: RIAAMQLODIETQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-isothiocyanatobutanoate
• IUPAC Traditional name: methyl 4-isothiocyanatobutanoate
• Synonyms: methyl 4-isothiocyanatobutanoate

Database IDs

• CAS Number: 62210-26-8
• MDL Number: MFCD00060423
• PubChem SID: 164305323
• PubChem CID: 4962363

CALCULATED PROPERTIES

• Molar Refractivity: 41.6372 cm^3
• Polarizability: 16.434332 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2192013
• LogD (pH = 7.4): 1.2192013
• Log P: 1.2192013

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.415

Product Information

• Purity: 95%