1-isothiocyanato-3-(propan-2-yloxy)propane

• ChemBase ID: 121590
• Molecular Formular: C7H13NOS
• Molecular Mass: 159.24922
• Monoisotopic Mass: 159.07178504
• SMILES: C(=S)=NCCCOC(C)C
• Canonical SMILES: S=C=NCCCOC(C)C
• InChI: InChI=1S/C7H13NOS/c1-7(2)9-5-3-4-8-6-10/h7H,3-5H2,1-2H3
• InChIKey: UKKBSXMJKOPODB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-3-(propan-2-yloxy)propane
• IUPAC Traditional name: 1-isopropoxy-3-isothiocyanatopropane
• Synonyms: 1-isopropoxy-3-isothiocyanatopropane

Database IDs

• PubChem SID: 162215943
• PubChem CID: 2772283

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8560172
• LogD (pH = 7.4): 1.8560172
• Log P: 1.8560172
• Molar Refractivity: 46.4054 cm^3
• Polarizability: 18.192875 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true