4-(1,3-dithian-2-yl)phenol

• ChemBase ID: 77239
• Molecular Formular: C10H12OS2
• Molecular Mass: 212.33168
• Monoisotopic Mass: 212.032957
• SMILES: S1C(c2ccc(cc2)O)SCCC1
• Canonical SMILES: Oc1ccc(cc1)C1SCCCS1
• InChI: InChI=1S/C10H12OS2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5,10-11H,1,6-7H2
• InChIKey: GNRKGNLBYVFKKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dithian-2-yl)phenol
• IUPAC Traditional name: 4-(1,3-dithian-2-yl)phenol
• Synonyms: 2-(4-Hydroxyphenyl)-1,3-dithiane; 4-(1,3-Dithian-2-yl)phenol

Database IDs

• CAS Number: 57529-05-2
• MDL Number: MFCD01707439
• PubChem SID: 162042112
• PubChem CID: 4020978

CALCULATED PROPERTIES

• Acid pKa: 9.479827
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1076589
• LogD (pH = 7.4): 3.1041262
• Log P: 3.107704
• Molar Refractivity: 60.4797 cm^3
• Polarizability: 23.700327 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.147

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%