3,4-diamino-1λ6-thiolane-1,1-dione

• ChemBase ID: 113442
• Molecular Formular: C4H10N2O2S
• Molecular Mass: 150.1994
• Monoisotopic Mass: 150.04629857
• SMILES: S1(=O)(=O)CC(C(C1)N)N
• Canonical SMILES: NC1CS(=O)(=O)CC1N
• InChI: InChI=1S/C4H10N2O2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2,5-6H2
• InChIKey: SHSRKYMXSFBHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diamino-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3,4-diamino-1λ^6-thiolane-1,1-dione
• Synonyms: Tetrahydrothiophene-3,4-diamine 1,1-dioxide; Tetrahydrothiophene-3,4-diamine 1,1-dioxide dihydrochloride

Database IDs

• MDL Number: MFCD00626216
• PubChem SID: 162098935
• PubChem CID: 3091618

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.4842696
• LogD (pH = 7.4): -3.4516752
• Log P: -2.6425517
• Molar Refractivity: 32.8108 cm^3
• Polarizability: 14.651297 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.304; -2.492

Product Information

• Purity: 95+%
• Salt Data: 2 HCl