2-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)(methyl)amino]acetic acid

• ChemBase ID: 17628
• Molecular Formular: C7H13NO4S
• Molecular Mass: 207.24742
• Monoisotopic Mass: 207.0565289
• SMILES: C1(N(CC(=O)O)C)CS(=O)(=O)CC1
• Canonical SMILES: OC(=O)CN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C7H13NO4S/c1-8(4-7(9)10)6-2-3-13(11,12)5-6/h6H,2-5H2,1H3,(H,9,10)
• InChIKey: YKGBSBFRRDPBPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)(methyl)amino]acetic acid; 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]acetic acid
• IUPAC Traditional name: [(1,1-dioxo-1$l^{6}-thiolan-3-yl)(methyl)amino]acetic acid; [(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]acetic acid
• Synonyms: [(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-methyl-amino]-acetic acid; N-(1,1-Dioxidotetrahydro-3-thienyl)-N-methylglycine hydrochloride; N-(1,1-Dioxidotetrahydro-3-thienyl)-N-methylglycine

Database IDs

• CAS Number: 51070-58-7
• MDL Number: MFCD00456690; MFCD00456688
• PubChem SID: 160980935
• PubChem CID: 3098779

CALCULATED PROPERTIES

• Acid pKa: 0.9983723
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.2505813
• LogD (pH = 7.4): -4.4737344
• Log P: -4.2468324
• Molar Refractivity: 46.6237 cm^3
• Polarizability: 19.248074 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.137; -0.957

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl