methyl 6-isothiocyanatohexanoate

• ChemBase ID: 236546
• Molecular Formular: C8H13NO2S
• Molecular Mass: 187.25932
• Monoisotopic Mass: 187.06669966
• SMILES: C(=S)=NCCCCCC(=O)OC
• Canonical SMILES: S=C=NCCCCCC(=O)OC
• InChI: InChI=1S/C8H13NO2S/c1-11-8(10)5-3-2-4-6-9-7-12/h2-6H2,1H3
• InChIKey: ARBFBXWBDZCPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-isothiocyanatohexanoate
• IUPAC Traditional name: methyl 6-isothiocyanatohexanoate
• Synonyms: methyl 6-isothiocyanatohexanoate

Database IDs

• CAS Number: 16424-87-6
• MDL Number: MFCD02712919
• PubChem SID: 164292456
• PubChem CID: 2330679

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1083386
• LogD (pH = 7.4): 2.1083386
• Log P: 2.1083386
• Molar Refractivity: 50.8392 cm^3
• Polarizability: 20.108824 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.241

Product Information

• Purity: 95%