2-(3-oxothiomorpholin-2-yl)acetic acid

• ChemBase ID: 114773
• Molecular Formular: C6H9NO3S
• Molecular Mass: 175.20556
• Monoisotopic Mass: 175.03031415
• SMILES: C1(=O)C(CC(=O)O)SCCN1
• Canonical SMILES: OC(=O)CC1SCCNC1=O
• InChI: InChI=1S/C6H9NO3S/c8-5(9)3-4-6(10)7-1-2-11-4/h4H,1-3H2,(H,7,10)(H,8,9)
• InChIKey: HUDLYDZKGOSGMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxothiomorpholin-2-yl)acetic acid
• IUPAC Traditional name: (3-oxothiomorpholin-2-yl)acetic acid
• Synonyms: (3-Oxo-thiomorpholin-2-yl)-acetic acid

Database IDs

• MDL Number: MFCD07440074
• PubChem SID: 162101326
• PubChem CID: 3032002

CALCULATED PROPERTIES

• Acid pKa: 4.1458073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.067397
• LogD (pH = 7.4): -3.7668831
• Log P: -0.69729567
• Molar Refractivity: 40.6063 cm^3
• Polarizability: 15.968908 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.667

Product Information

• Purity: 95+%