4-(thiomorpholin-4-yl)benzaldehyde

• ChemBase ID: 40379
• Molecular Formular: C11H13NOS
• Molecular Mass: 207.29202
• Monoisotopic Mass: 207.07178504
• SMILES: N1(c2ccc(C=O)cc2)CCSCC1
• Canonical SMILES: O=Cc1ccc(cc1)N1CCSCC1
• InChI: InChI=1S/C11H13NOS/c13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12/h1-4,9H,5-8H2
• InChIKey: HUIFLINWAKWOBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiomorpholin-4-yl)benzaldehyde
• IUPAC Traditional name: 4-(thiomorpholin-4-yl)benzaldehyde
• Synonyms: 4-(1,4-Thiazinan-4-yl)benzenecarbaldehyde; 4-(1,4-Thiazinan-4-yl)benzaldehyde; 4-(4-Formylphenyl)thiomorpholine; 4-(Thiomorpholin-4-yl)benzaldehyde

Database IDs

• CAS Number: 27913-94-6
• MDL Number: MFCD08276967
• PubChem SID: 162045142
• PubChem CID: 15369093

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.154702
• LogD (pH = 7.4): 2.1549478
• Log P: 2.1549509
• Molar Refractivity: 62.4307 cm^3
• Polarizability: 23.058893 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65 °C; 63-65°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%