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

• ChemBase ID: 113539
• Molecular Formular: C6H9NO3S
• Molecular Mass: 175.20556
• Monoisotopic Mass: 175.03031415
• SMILES: S1(=O)(=O)CC(CC1)CN=C=O
• Canonical SMILES: O=C=NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C6H9NO3S/c8-5-7-3-6-1-2-11(9,10)4-6/h6H,1-4H2
• InChIKey: RHXKIRSUOWZZNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28800-41-1
• MDL Number: MFCD00456626
• PubChem SID: 162100160
• PubChem CID: 2772229

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1449873
• LogD (pH = 7.4): -1.1449873
• Log P: -1.1449873
• Molar Refractivity: 39.2864 cm^3
• Polarizability: 15.859644 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.514

Product Information

• Purity: 95+%