3-amino-4-chloro-1λ6-thiolane-1,1-dione

• ChemBase ID: 113294
• Molecular Formular: C4H8ClNO2S
• Molecular Mass: 169.62982
• Monoisotopic Mass: 168.99642718
• SMILES: S1(=O)(=O)CC(C(C1)Cl)N
• Canonical SMILES: ClC1CS(=O)(=O)CC1N
• InChI: InChI=1S/C4H8ClNO2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2,6H2
• InChIKey: COPRYPAOGCTLCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-amino-4-chloro-1λ^6-thiolane-1,1-dione
• Synonyms: 4-Chloro-1,1-dioxo-tetrahydro-146-thiophen-3-ylamine hydrochloride

Database IDs

• MDL Number: MFCD00191931
• PubChem SID: 162099048
• PubChem CID: 2770185

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -3.3646536
• LogD (pH = 7.4): -1.6884389
• Log P: -1.1810781
• Molar Refractivity: 34.2043 cm^3
• Polarizability: 15.034281 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Partition Coefficient: -1.022

Product Information

• Purity: 95+%
• Salt Data: HCl