4-amino-1$l^{6}-thiane-1,1-dione hydrochloride

• ChemBase ID: 65336
• Molecular Formular: C5H12ClNO2S
• Molecular Mass: 185.67228
• Monoisotopic Mass: 185.02772731
• SMILES: C1CS(=O)(=O)CCC1N.Cl
• Canonical SMILES: NC1CCS(=O)(=O)CC1.Cl
• InChI: InChI=1S/C5H11NO2S.ClH/c6-5-1-3-9(7,8)4-2-5;/h5H,1-4,6H2;1H
• InChIKey: XUECUYGAJXDZKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1$l^{6}-thiane-1,1-dione hydrochloride; 4-amino-1λ^6-thiane-1,1-dione hydrochloride
• IUPAC Traditional name: 4-amino-1$l^{6}-thiane-1,1-dione hydrochloride; 4-amino-1λ^6-thiane-1,1-dione hydrochloride
• Synonyms: 4-Aminotetrahydro-2H-thiopyran-1,1-dioxide hydrochloride; Tetrahydro-2H-thiopyran-4-amine 1,1-dioxide hydrochloride; 4-Aminotetrahydro-2H-thiopyran 1,1-dioxide hydrochloride; 1,1-dioxidotetrahydro-2H-thiopyran-4-ylamine hydrochloride

Database IDs

• CAS Number: 116529-31-8
• MDL Number: MFCD11114559
• PubChem SID: 162031075
• PubChem CID: 518319

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.781257
• LogD (pH = 7.4): -3.9115086
• Log P: -1.7854155
• Molar Refractivity: 35.7488 cm^3
• Polarizability: 14.948934 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288-289°C; 335 - 337°C
• Hydrophobicity(logP): -2.412

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%