thian-3-one

• ChemBase ID: 267267
• Molecular Formular: C5H8OS
• Molecular Mass: 116.18142
• Monoisotopic Mass: 116.02958588
• SMILES: S1CC(=O)CCC1
• Canonical SMILES: O=C1CCCSC1
• InChI: InChI=1S/C5H8OS/c6-5-2-1-3-7-4-5/h1-4H2
• InChIKey: ATAMXDLUUTYFKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thian-3-one
• IUPAC Traditional name: thian-3-one
• Synonyms: thian-3-one; Dihydro-2H-thiopyran-3(4H)-one

Database IDs

• CAS Number: 19090-03-0
• MDL Number: MFCD00040796
• PubChem SID: 164323177
• PubChem CID: 140474

CALCULATED PROPERTIES

• Acid pKa: 17.875565
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.84307945
• LogD (pH = 7.4): 0.84307945
• Log P: 0.84307945
• Molar Refractivity: 31.6195 cm^3
• Polarizability: 12.349722 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.329

Product Information

• Purity: 95%; 95+%