1,1-diethoxy-2-isothiocyanatoethane

• ChemBase ID: 116460
• Molecular Formular: C7H13NO2S
• Molecular Mass: 175.24862
• Monoisotopic Mass: 175.06669966
• SMILES: C(=S)=NCC(OCC)OCC
• Canonical SMILES: CCOC(CN=C=S)OCC
• InChI: InChI=1S/C7H13NO2S/c1-3-9-7(10-4-2)5-8-6-11/h7H,3-5H2,1-2H3
• InChIKey: HPRRRCJCXROIAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethoxy-2-isothiocyanatoethane
• IUPAC Traditional name: 1,1-diethoxy-2-isothiocyanatoethane
• Synonyms: 1,1-Diethoxy-2-isothiocyanatoethane

Database IDs

• MDL Number: MFCD12401731
• PubChem SID: 162101787
• PubChem CID: 377608

CALCULATED PROPERTIES

• Acid pKa: 17.561607
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.015193
• LogD (pH = 7.4): 2.015193
• Log P: 2.015193
• Molar Refractivity: 47.6509 cm^3
• Polarizability: 18.886797 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.462

Product Information

• Purity: 95+%