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

• ChemBase ID: 4597
• Molecular Formular: C14H17NO3S2
• Molecular Mass: 311.41968
• Monoisotopic Mass: 311.06498541
• SMILES: c1cc(ccc1OCC#CC)S(=O)(=O)N1CC[C@@H](C1)S
• Canonical SMILES: CC#CCOc1ccc(cc1)S(=O)(=O)N1CC[C@@H](C1)S
• InChI: InChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m0/s1
• InChIKey: BLIQFUCBRCDFAI-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[4-(but-2-yn-1-yloxy)benzenesulfonyl]pyrrolidine-3-thiol
• IUPAC Traditional name: (3S)-1-[4-(but-2-yn-1-yloxy)benzenesulfonyl]pyrrolidine-3-thiol
• Synonyms: (3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDINE-3-THIOL

Database IDs

• PubChem SID: 160968029; 99443414
• PubChem CID: 9861547

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.915235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2611926
• LogD (pH = 7.4): 2.2599795
• Log P: 2.261208
• Molar Refractivity: 82.5672 cm^3
• Polarizability: 32.255276 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.0
• LOG S: -4.25
• Solubility (Water): 1.77e-02 g/l

DETAILS

DrugBank - DB06943

Drug information: experimental