2-[methyl(thiolan-3-yl)amino]acetic acid

• ChemBase ID: 242616
• Molecular Formular: C7H13NO2S
• Molecular Mass: 175.24862
• Monoisotopic Mass: 175.06669966
• SMILES: N(CC(=O)O)(C1CCSC1)C
• Canonical SMILES: OC(=O)CN(C1CSCC1)C
• InChI: InChI=1S/C7H13NO2S/c1-8(4-7(9)10)6-2-3-11-5-6/h6H,2-5H2,1H3,(H,9,10)
• InChIKey: MMZMBDOTTSSMQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(thiolan-3-yl)amino]acetic acid
• IUPAC Traditional name: [methyl(thiolan-3-yl)amino]acetic acid
• Synonyms: 2-[methyl(thiolan-3-yl)amino]acetic acid

Database IDs

• MDL Number: MFCD11634233
• PubChem SID: 164298526
• PubChem CID: 43296848

CALCULATED PROPERTIES

• Acid pKa: 1.7759115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4249523
• LogD (pH = 7.4): -2.4262707
• Log P: -2.424944
• Molar Refractivity: 45.8144 cm^3
• Polarizability: 18.018272 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.164

Product Information

• Purity: 95%