1-isothiocyanato-3-{2-[2-(3-isothiocyanatopropoxy)ethoxy]ethoxy}propane

• ChemBase ID: 162335
• Molecular Formular: C12H20N2O3S2
• Molecular Mass: 304.4288
• Monoisotopic Mass: 304.09153451
• SMILES: N(=C=S)CCCOCCOCCOCCCN=C=S
• Canonical SMILES: S=C=NCCCOCCOCCOCCCN=C=S
• InChI: InChI=1S/C12H20N2O3S2/c18-11-13-3-1-5-15-7-9-17-10-8-16-6-2-4-14-12-19/h1-10H2
• InChIKey: GFRKEFDSVIQXSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-3-{2-[2-(3-isothiocyanatopropoxy)ethoxy]ethoxy}propane
• IUPAC Traditional name: 1-isothiocyanato-3-{2-[2-(3-isothiocyanatopropoxy)ethoxy]ethoxy}propane
• Synonyms: 1,17-Dithioxo-6,9,12-trioxa-2,16-diazaheptadeca-1,16-diene; 1,13-Bis-isothiocyanato-4,7,10-trioxatridecane

Database IDs

• CAS Number: 1031239-28-7
• PubChem SID: 162256470
• PubChem CID: 46780836

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9467682
• LogD (pH = 7.4): 1.9467682
• Log P: 1.9467682
• Molar Refractivity: 83.5505 cm^3
• Polarizability: 32.6663 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B451500

An isothiocyanate derivative, an important functional class in natural products and pharmaceutically active compounds.