2-isothiocyanato-1-methoxypropane

• ChemBase ID: 229083
• Molecular Formular: C5H9NOS
• Molecular Mass: 131.19606
• Monoisotopic Mass: 131.04048491
• SMILES: C(=S)=NC(COC)C
• Canonical SMILES: CC(N=C=S)COC
• InChI: InChI=1S/C5H9NOS/c1-5(3-7-2)6-4-8/h5H,3H2,1-2H3
• InChIKey: DJMXQOUSROJLDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-1-methoxypropane
• IUPAC Traditional name: 2-isothiocyanato-1-methoxypropane
• Synonyms: 2-Isothiocyanato-1-methoxy-propane

Database IDs

• CAS Number: 362601-74-9
• MDL Number: MFCD03093788
• PubChem SID: 164284993
• PubChem CID: 2759576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4392495
• LogD (pH = 7.4): 1.4392495
• Log P: 1.4392495
• Molar Refractivity: 36.7914 cm^3
• Polarizability: 14.507258 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 0.993

Product Information

• Purity: 95%