2-methyl-1,3-dithian-5-ol

• ChemBase ID: 81250
• Molecular Formular: C5H10OS2
• Molecular Mass: 150.2623
• Monoisotopic Mass: 150.01730694
• SMILES: S1C(SCC(C1)O)C
• Canonical SMILES: OC1CSC(SC1)C
• InChI: InChI=1S/C5H10OS2/c1-4-7-2-5(6)3-8-4/h4-6H,2-3H2,1H3
• InChIKey: XCTUBFHJOFGZGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-dithian-5-ol
• IUPAC Traditional name: 2-methyl-1,3-dithian-5-ol
• Synonyms: 2-methyl-1,3-dithian-5-ol

Database IDs

• MDL Number: MFCD01566230
• PubChem SID: 162068369
• PubChem CID: 2777116

CALCULATED PROPERTIES

• Acid pKa: 14.574158
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.69844234
• LogD (pH = 7.4): 0.69844234
• Log P: 0.69844234
• Molar Refractivity: 40.2055 cm^3
• Polarizability: 15.966973 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true