thiane-4-carbaldehyde

• ChemBase ID: 77505
• Molecular Formular: C6H10OS
• Molecular Mass: 130.208
• Monoisotopic Mass: 130.04523594
• SMILES: S1CCC(CC1)C=O
• Canonical SMILES: O=CC1CCSCC1
• InChI: InChI=1S/C6H10OS/c7-5-6-1-3-8-4-2-6/h5-6H,1-4H2
• InChIKey: BQIZZLLLLJVFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiane-4-carbaldehyde
• IUPAC Traditional name: thiane-4-carbaldehyde
• Synonyms: 4-Formyltetrahydro-2H-thiopyran; Tetrahydro-2H-thiopyran-4-carboxaldehyde 97%; tetrahydrothiopyran-4-carbaldehyde

Database IDs

• CAS Number: 50675-19-9
• MDL Number: MFCD03425266
• PubChem SID: 162042377
• PubChem CID: 20143720

CALCULATED PROPERTIES

• Acid pKa: 17.375643
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.930518
• LogD (pH = 7.4): 0.930518
• Log P: 0.930518
• Molar Refractivity: 36.4466 cm^3
• Polarizability: 14.186008 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 97%; 98%