2-(thiomorpholin-4-yl)acetic acid

• ChemBase ID: 306422
• Molecular Formular: C6H11NO2S
• Molecular Mass: 161.22204
• Monoisotopic Mass: 161.0510496
• SMILES: N1(CC(=O)O)CCSCC1
• Canonical SMILES: OC(=O)CN1CCSCC1
• InChI: InChI=1S/C6H11NO2S/c8-6(9)5-7-1-3-10-4-2-7/h1-5H2,(H,8,9)
• InChIKey: ZAWRBDOBSINDEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiomorpholin-4-yl)acetic acid
• IUPAC Traditional name: thiomorpholin-4-ylacetic acid
• Synonyms: thiomorpholin-4-ylacetic acid

Database IDs

• CAS Number: 6007-55-2
• MDL Number: MFCD03840685

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6959527
• LogD (pH = 7.4): -2.705215
• Log P: -2.6959887
• Molar Refractivity: 41.4328 cm^3
• Polarizability: 16.187456 Å^3
• Polar Surface Area: 40.54 Å^2