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

• ChemBase ID: 24559
• Molecular Formular: C4H10ClNO2S
• Molecular Mass: 171.6457
• Monoisotopic Mass: 171.01207725
• SMILES: C1C(CS(=O)(=O)C1)N.Cl
• Canonical SMILES: NC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C4H9NO2S.ClH/c5-4-1-2-8(6,7)3-4;/h4H,1-3,5H2;1H
• InChIKey: MGZQMSFXPSKBDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1$l^{6}-thiolane-1,1-dione hydrochloride; 3-amino-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-amino-1$l^{6}-thiolane-1,1-dione hydrochloride; 3-amino-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: 1,1-Dioxidotetrahydrothien-3-ylamine hydrochloride; Tetrahydrothiophen-3-amine 1,1-dioxide hydrochloride; 3-Aminothiolane 1,1-dioxide hydrochloride; 3-Aminotetrahydrothiophene 1,1-dioxide hydrochloride; 3-Aminotetrahydrothiopene 1,1-dioxide hydrochloride

Database IDs

• CAS Number: 51642-03-6
• MDL Number: MFCD00456584
• PubChem SID: 160987866
• PubChem CID: 2795201

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.5888615
• LogD (pH = 7.4): -3.0244439
• Log P: -1.8453753
• Molar Refractivity: 30.4698 cm^3
• Polarizability: 13.122564 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C; 208-209°C
• Hydrophobicity(logP): -1.897

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; TECH
• Salt Data: HCl