1,3-thiazinane-4-carboxylic acid

• ChemBase ID: 308142
• Molecular Formular: C5H9NO2S
• Molecular Mass: 147.19546
• Monoisotopic Mass: 147.03539953
• SMILES: C(=O)(C1NCSCC1)O
• Canonical SMILES: OC(=O)C1CCSCN1
• InChI: InChI=1S/C5H9NO2S/c7-5(8)4-1-2-9-3-6-4/h4,6H,1-3H2,(H,7,8)
• InChIKey: JZKHUBWXBZINMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazinane-4-carboxylic acid
• IUPAC Traditional name: 1,3-thiazinane-4-carboxylic acid
• Synonyms: 1,3-thiazinane-4-carboxylic acid

Database IDs

• CAS Number: 60175-95-3
• MDL Number: MFCD00869029

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4767122
• LogD (pH = 7.4): -2.5507433
• Log P: -2.4761548
• Molar Refractivity: 35.5355 cm^3
• Polarizability: 14.363482 Å^3
• Polar Surface Area: 49.33 Å^2