1-isothiocyanato-2-methanesulfonylethane

• ChemBase ID: 270802
• Molecular Formular: C4H7NO2S2
• Molecular Mass: 165.23388
• Monoisotopic Mass: 164.99182047
• SMILES: S(=O)(=O)(CCN=C=S)C
• Canonical SMILES: S=C=NCCS(=O)(=O)C
• InChI: InChI=1S/C4H7NO2S2/c1-9(6,7)3-2-5-4-8/h2-3H2,1H3
• InChIKey: PXVHQFMYBFOZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2-methanesulfonylethane
• IUPAC Traditional name: 1-isothiocyanato-2-methanesulfonylethane
• Synonyms: 1-isothiocyanato-2-methanesulfonylethane

Database IDs

• MDL Number: MFCD12806742
• PubChem SID: 164326712
• PubChem CID: 50989328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2506574
• LogD (pH = 7.4): -0.2506574
• Log P: -0.2506574
• Molar Refractivity: 39.3965 cm^3
• Polarizability: 16.183775 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.288

Product Information

• Purity: 95%