1λ6,2,7-thiadiazepane-1,1-dione

• ChemBase ID: 293003
• Molecular Formular: C4H10N2O2S
• Molecular Mass: 150.1994
• Monoisotopic Mass: 150.04629857
• SMILES: O=S1(=O)NCCCCN1
• Canonical SMILES: O=S1(=O)NCCCCN1
• InChI: InChI=1S/C4H10N2O2S/c7-9(8)5-3-1-2-4-6-9/h5-6H,1-4H2
• InChIKey: MYWRJJUXVSAKTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1λ^6,2,7-thiadiazepane-1,1-dione
• IUPAC Traditional name: 1λ^6,2,7-thiadiazepane-1,1-dione
• Synonyms: 1,2,7-Thiadiazepane 1,1-dioxide

Database IDs

• CAS Number: 63010-19-5
• PubChem SID: 180678534
• PubChem CID: 12335805

CALCULATED PROPERTIES

• Acid pKa: 12.1441965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1381544
• LogD (pH = 7.4): -1.1381613
• Log P: -1.1381543
• Molar Refractivity: 34.176 cm^3
• Polarizability: 14.28557 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%