2-isothiocyanato-1,1-dimethoxyethane

• ChemBase ID: 116608
• Molecular Formular: C5H9NO2S
• Molecular Mass: 147.19546
• Monoisotopic Mass: 147.03539953
• SMILES: C(=S)=NCC(OC)OC
• Canonical SMILES: COC(CN=C=S)OC
• InChI: InChI=1S/C5H9NO2S/c1-7-5(8-2)3-6-4-9/h5H,3H2,1-2H3
• InChIKey: LMLTWPRCKDMKLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-1,1-dimethoxyethane
• IUPAC Traditional name: 2-isothiocyanato-1,1-dimethoxyethane
• Synonyms: 2-isothiocyanato-1,1-dimethoxyethane

Database IDs

• CAS Number: 75052-04-9
• MDL Number: MFCD00060412
• PubChem SID: 162101023
• PubChem CID: 144710

CALCULATED PROPERTIES

• Acid pKa: 17.580645
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3015771
• LogD (pH = 7.4): 1.3015771
• Log P: 1.3015771
• Molar Refractivity: 38.1537 cm^3
• Polarizability: 15.212774 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.78
• Hydrophobicity(logP): 0.218

Product Information

• Purity: 95%; 95+%