3-(isothiocyanatomethyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 113537
• Molecular Formular: C6H9NO2S2
• Molecular Mass: 191.27116
• Monoisotopic Mass: 191.00747053
• SMILES: S1(=O)(=O)CC(CC1)CN=C=S
• Canonical SMILES: S=C=NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C6H9NO2S2/c8-11(9)2-1-6(4-11)3-7-5-10/h6H,1-4H2
• InChIKey: FABOUSHMFZLIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(isothiocyanatomethyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(isothiocyanatomethyl)-1λ^6-thiolane-1,1-dione
• Synonyms: 3-(Isothiocyanatomethyl)tetrahydrothiophene 1,1-dioxide

Database IDs

• MDL Number: MFCD00456662
• PubChem SID: 162099041
• PubChem CID: 2772227

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.032717783
• LogD (pH = 7.4): -0.032717783
• Log P: -0.032717783
• Molar Refractivity: 47.2773 cm^3
• Polarizability: 19.130888 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.283

Product Information

• Purity: 95+%