methyl 2-isothiocyanatohexanoate

• ChemBase ID: 52500
• Molecular Formular: C8H13NO2S
• Molecular Mass: 187.25932
• Monoisotopic Mass: 187.06669966
• SMILES: C(=O)(C(CCCC)N=C=S)OC
• Canonical SMILES: CCCCC(C(=O)OC)N=C=S
• InChI: InChI=1S/C8H13NO2S/c1-3-4-5-7(9-6-12)8(10)11-2/h7H,3-5H2,1-2H3
• InChIKey: VUAHMTCGCWAEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-isothiocyanatohexanoate
• IUPAC Traditional name: methyl 2-isothiocyanatohexanoate
• Synonyms: Methyl DL-2-isothiocyanatocaproate

Database IDs

• CAS Number: 206761-73-1
• MDL Number: MFCD09025709
• PubChem SID: 162057263
• PubChem CID: 2759914

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6739514
• LogD (pH = 7.4): 2.6739514
• Log P: 2.6739514
• Molar Refractivity: 50.4027 cm^3
• Polarizability: 20.109213 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90°C/0.2mm
• Density: 1.03

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false