4-(thiomorpholin-4-ylmethyl)benzoic acid

• ChemBase ID: 61698
• Molecular Formular: C12H15NO2S
• Molecular Mass: 237.318
• Monoisotopic Mass: 237.08234973
• SMILES: C(=O)(c1ccc(CN2CCSCC2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCSCC1
• InChI: InChI=1S/C12H15NO2S/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-16-8-6-13/h1-4H,5-9H2,(H,14,15)
• InChIKey: XCTGGLXVGSAEIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiomorpholin-4-ylmethyl)benzoic acid
• IUPAC Traditional name: 4-(thiomorpholin-4-ylmethyl)benzoic acid
• Synonyms: 4-(Thiomorpholin-4-ylmethyl)benzoic acid

Database IDs

• CAS Number: 414892-27-6
• MDL Number: MFCD00976996
• PubChem SID: 162027439
• PubChem CID: 40465411

CALCULATED PROPERTIES

• Acid pKa: 3.6191866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7881322
• LogD (pH = 7.4): -0.8300635
• Log P: -0.78628016
• Molar Refractivity: 67.217 cm^3
• Polarizability: 25.713587 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210 °C; 208-210°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%