2-(aminomethyl)-1,4λ6-oxathiane-4,4-dione hydrochloride

• ChemBase ID: 245919
• Molecular Formular: C5H12ClNO3S
• Molecular Mass: 201.67168
• Monoisotopic Mass: 201.02264193
• SMILES: S1(=O)(=O)CC(OCC1)CN.Cl
• Canonical SMILES: NCC1OCCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C5H11NO3S.ClH/c6-3-5-4-10(7,8)2-1-9-5;/h5H,1-4,6H2;1H
• InChIKey: YFJBLFHXUUWSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-1,4λ^6-oxathiane-4,4-dione hydrochloride
• IUPAC Traditional name: 2-(aminomethyl)-1,4λ^6-oxathiane-4,4-dione hydrochloride
• Synonyms: 2-(aminomethyl)-1,4$l^{6}-oxathiane-4,4-dione hydrochloride

Database IDs

• MDL Number: MFCD23144178
• PubChem SID: 164301829
• PubChem CID: 71757827

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.736551
• LogD (pH = 7.4): -3.2132404
• Log P: -1.9523104
• Molar Refractivity: 36.2343 cm^3
• Polarizability: 15.693344 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.971

Product Information

• Purity: 95%