3-amino-4-chloro-1$l^{6}-thiolane-1,1-dione hydrochloride

• ChemBase ID: 74798
• Molecular Formular: C4H9Cl2NO2S
• Molecular Mass: 206.09076
• Monoisotopic Mass: 204.97310489
• SMILES: S1(=O)(=O)CC(C(C1)Cl)N.Cl
• Canonical SMILES: ClC1CS(=O)(=O)CC1N.Cl
• InChI: InChI=1S/C4H8ClNO2S.ClH/c5-3-1-9(7,8)2-4(3)6;/h3-4H,1-2,6H2;1H
• InChIKey: MKBVEVDILHMLNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-1$l^{6}-thiolane-1,1-dione hydrochloride; 3-amino-4-chloro-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-amino-4-chloro-1$l^{6}-thiolane-1,1-dione hydrochloride; 3-amino-4-chloro-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: 3-Amino-4-chloro-1,1-dioxidethiolane hydrochloride; 3-amino-4-chlorotetrahydrothiophene 1,1-dioxide hydrochloride; 4-chloro-1,1-dioxidotetrahydrothien-3-ylamine hydrochloride

Database IDs

• MDL Number: MFCD00191931
• PubChem SID: 162039716
• PubChem CID: 16246351

CALCULATED PROPERTIES

• H Acceptors: 3
• 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

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): -1.214

Product Information

• Purity: 95%
• Salt Data: HCl