3-isothiocyanato-3-methyl-1λ6-thiolane-1,1-dione

• ChemBase ID: 113538
• Molecular Formular: C6H9NO2S2
• Molecular Mass: 191.27116
• Monoisotopic Mass: 191.00747053
• SMILES: S1(=O)(=O)CC(N=C=S)(CC1)C
• Canonical SMILES: S=C=NC1(C)CCS(=O)(=O)C1
• InChI: InChI=1S/C6H9NO2S2/c1-6(7-5-10)2-3-11(8,9)4-6/h2-4H2,1H3
• InChIKey: LNGYVIPVGSPZPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isothiocyanato-3-methyl-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-isothiocyanato-3-methyl-1λ^6-thiolane-1,1-dione
• Synonyms: 3-Isothiocyanato-3-methyltetrahydrothiophene 1,1-dioxide

Database IDs

• MDL Number: MFCD03038363
• PubChem SID: 162098762
• PubChem CID: 2772228

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13031034
• LogD (pH = 7.4): 0.13031034
• Log P: 0.13031034
• Molar Refractivity: 46.5183 cm^3
• Polarizability: 19.131111 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.524

Product Information

• Purity: 95+%