3-[(oxolan-2-ylmethyl)amino]-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase ID: 233788
• Molecular Formular: C9H18ClNO3S
• Molecular Mass: 255.76212
• Monoisotopic Mass: 255.06959212
• SMILES: S1(=O)(=O)CC(NCC2OCCC2)CC1.Cl
• Canonical SMILES: O=S1(=O)CCC(C1)NCC1CCCO1.Cl
• InChI: InChI=1S/C9H17NO3S.ClH/c11-14(12)5-3-8(7-14)10-6-9-2-1-4-13-9;/h8-10H,1-7H2;1H
• InChIKey: HOMVDAVYCAXHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxolan-2-ylmethyl)amino]-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-[(oxolan-2-ylmethyl)amino]-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: N-(1,1-dioxidotetrahydrothien-3-yl)-N-(tetrahydrofuran-2-ylmethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD07359191
• PubChem SID: 164289698
• PubChem CID: 2980201

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7070622
• LogD (pH = 7.4): -2.000938
• Log P: -0.99420583
• Molar Refractivity: 53.4991 cm^3
• Polarizability: 22.28681 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): -0.892

Product Information

• Purity: 95%
• Salt Data: HCl