3,4-diamino-1λ6-thiolane-1,1-dione dihydrochloride

• ChemBase ID: 121586
• Molecular Formular: C4H12Cl2N2O2S
• Molecular Mass: 223.12128
• Monoisotopic Mass: 221.99965399
• SMILES: S1(=O)(=O)CC(C(C1)N)N.Cl.Cl
• Canonical SMILES: NC1CS(=O)(=O)CC1N.Cl.Cl
• InChI: InChI=1S/C4H10N2O2S.2ClH/c5-3-1-9(7,8)2-4(3)6;;/h3-4H,1-2,5-6H2;2*1H
• InChIKey: UYORTFNECMHCAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215939
• PubChem CID: 16426974

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

Product Information

• Salt Data: 2 HCl