3-isothiocyanato-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 57242
• Molecular Formular: C5H7NO2S2
• Molecular Mass: 177.24458
• Monoisotopic Mass: 176.99182047
• SMILES: S1(=O)(=O)CC(CC1)N=C=S
• Canonical SMILES: S=C=NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C5H7NO2S2/c7-10(8)2-1-5(3-10)6-4-9/h5H,1-3H2
• InChIKey: PSOFIRZPDGOPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isothiocyanato-1$l^{6}-thiolane-1,1-dione; 3-isothiocyanato-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-isothiocyanato-1$l^{6}-thiolane-1,1-dione; 3-isothiocyanato-1λ^6-thiolane-1,1-dione
• Synonyms: 3-Isothiocyanatotetrahydrothiophene 1,1-dioxide

Database IDs

• CAS Number: 85109-44-0
• MDL Number: MFCD00456661
• PubChem SID: 162062005
• PubChem CID: 2772221

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.15026633
• LogD (pH = 7.4): -0.15026633
• Log P: -0.15026633
• Molar Refractivity: 41.8801 cm^3
• Polarizability: 17.300133 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.117

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%