1-[4-(methylsulfanyl)phenyl]pentane-1,4-dione

• ChemBase ID: 39760
• Molecular Formular: C12H14O2S
• Molecular Mass: 222.30336
• Monoisotopic Mass: 222.07145069
• SMILES: C(=O)(c1ccc(SC)cc1)CCC(=O)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)CCC(=O)C
• InChI: InChI=1S/C12H14O2S/c1-9(13)3-8-12(14)10-4-6-11(15-2)7-5-10/h4-7H,3,8H2,1-2H3
• InChIKey: HSJZPSYCLXIRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(methylsulfanyl)phenyl]pentane-1,4-dione
• IUPAC Traditional name: 1-[4-(methylsulfanyl)phenyl]pentane-1,4-dione
• Synonyms: 1-[4-(Methylsulfanyl)phenyl]-1,4-pentanedione

Database IDs

• CAS Number: 189501-33-5
• MDL Number: MFCD08056601
• PubChem SID: 161003067
• PubChem CID: 10537012

CALCULATED PROPERTIES

• Acid pKa: 14.090395
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3135986
• LogD (pH = 7.4): 2.3135986
• Log P: 2.3135986
• Molar Refractivity: 63.6641 cm^3
• Polarizability: 24.542477 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 78 °C; 75-78°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%