3-[4-(but-2-yn-1-yloxy)benzenesulfonyl]propane-1-thiol

• ChemBase ID: 4732
• Molecular Formular: C13H16O3S2
• Molecular Mass: 284.39434
• Monoisotopic Mass: 284.05408637
• SMILES: c1cc(ccc1OCC#CC)S(=O)(=O)CCCS
• Canonical SMILES: SCCCS(=O)(=O)c1ccc(cc1)OCC#CC
• InChI: InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3
• InChIKey: CARKQNSZFCLNKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(but-2-yn-1-yloxy)benzenesulfonyl]propane-1-thiol
• IUPAC Traditional name: 3-[4-(but-2-yn-1-yloxy)benzenesulfonyl]propane-1-thiol
• Synonyms: 3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol

Database IDs

• PubChem SID: 160968164; 99443550
• PubChem CID: 23627203

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.189504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4938042
• LogD (pH = 7.4): 2.4931588
• Log P: 2.4938126
• Molar Refractivity: 76.7091 cm^3
• Polarizability: 29.993492 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.21
• LOG S: -4.5
• Solubility (Water): 8.97e-03 g/l

DETAILS

DrugBank - DB07079

Drug information: experimental