3-amino-1λ6-thietane-1,1-dione hydrochloride

• ChemBase ID: 245482
• Molecular Formular: C3H8ClNO2S
• Molecular Mass: 157.61912
• Monoisotopic Mass: 156.99642718
• SMILES: S1(=O)(=O)CC(C1)N.Cl
• Canonical SMILES: NC1CS(=O)(=O)C1.Cl
• InChI: InChI=1S/C3H7NO2S.ClH/c4-3-1-7(5,6)2-3;/h3H,1-2,4H2;1H
• InChIKey: MDGQGWRIPXLWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1λ^6-thietane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-amino-1λ^6-thietane-1,1-dione hydrochloride
• Synonyms: 3-amino-1$l^{6}-thietane-1,1-dione hydrochloride

Database IDs

• MDL Number: MFCD23144073
• PubChem SID: 164301392
• PubChem CID: 71757721

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.149026
• LogD (pH = 7.4): -2.4628935
• Log P: -1.905335
• Molar Refractivity: 25.1908 cm^3
• Polarizability: 11.301363 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): -1.382

Product Information

• Purity: 95%