3-isocyanato-1λ6-thiolane-1,1-dione

• ChemBase ID: 113533
• Molecular Formular: C5H7NO3S
• Molecular Mass: 161.17898
• Monoisotopic Mass: 161.01466409
• SMILES: S1(=O)(=O)CC(N=C=O)CC1
• Canonical SMILES: O=C=NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C5H7NO3S/c7-4-6-5-1-2-10(8,9)3-5/h5H,1-3H2
• InChIKey: URFQKKJWHVHXSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanato-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-isocyanato-1λ^6-thiolane-1,1-dione
• Synonyms: 3-isocyanatotetrahydrothiophene 1,1-dioxide

Database IDs

• CAS Number: 24373-66-8
• MDL Number: MFCD00456663
• PubChem SID: 162098011
• PubChem CID: 2772222

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2625359
• LogD (pH = 7.4): -1.2625359
• Log P: -1.2625359
• Molar Refractivity: 33.8892 cm^3
• Polarizability: 14.049968 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.68

Product Information

• Purity: 90%