3-hydroxy-3-(prop-2-yn-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 237439
• Molecular Formular: C7H10O3S
• Molecular Mass: 174.2175
• Monoisotopic Mass: 174.03506518
• SMILES: S1(=O)(=O)CC(CC1)(CC#C)O
• Canonical SMILES: C#CCC1(O)CCS(=O)(=O)C1
• InChI: InChI=1S/C7H10O3S/c1-2-3-7(8)4-5-11(9,10)6-7/h1,8H,3-6H2
• InChIKey: JJHFSLGBUUXLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-(prop-2-yn-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-hydroxy-3-(prop-2-yn-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 3-hydroxy-3-(prop-2-yn-1-yl)-1$l^{6}-thiolane-1,1-dione

Database IDs

• MDL Number: MFCD18296148
• PubChem SID: 164293349
• PubChem CID: 63222828

CALCULATED PROPERTIES

• Acid pKa: 13.620421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2979805
• LogD (pH = 7.4): -1.2979808
• Log P: -1.2979805
• Molar Refractivity: 41.0371 cm^3
• Polarizability: 16.665134 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.255

Product Information

• Purity: 95%