5-(thiomorpholin-4-yl)thiophene-2-carbaldehyde

• ChemBase ID: 44472
• Molecular Formular: C9H11NOS2
• Molecular Mass: 213.31974
• Monoisotopic Mass: 213.02820598
• SMILES: c1(sc(cc1)C=O)N1CCSCC1
• Canonical SMILES: O=Cc1ccc(s1)N1CCSCC1
• InChI: InChI=1S/C9H11NOS2/c11-7-8-1-2-9(13-8)10-3-5-12-6-4-10/h1-2,7H,3-6H2
• InChIKey: MFVVVXGBDVAGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiomorpholin-4-yl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(thiomorpholin-4-yl)thiophene-2-carbaldehyde
• Synonyms: 5-(1,4-Thiazinan-4-yl)-2-thiophenecarbaldehyde

Database IDs

• MDL Number: MFCD09027177
• PubChem SID: 162049235
• PubChem CID: 18526296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.233828
• LogD (pH = 7.4): 2.233828
• Log P: 2.233828
• Molar Refractivity: 58.4805 cm^3
• Polarizability: 21.740438 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%