1-(pyrrolidin-1-yl)-3-(thiophen-2-ylsulfanyl)propan-2-ol

• ChemBase ID: 81793
• Molecular Formular: C11H17NOS2
• Molecular Mass: 243.38878
• Monoisotopic Mass: 243.07515617
• SMILES: s1c(ccc1)SCC(CN1CCCC1)O
• Canonical SMILES: OC(CN1CCCC1)CSc1cccs1
• InChI: InChI=1S/C11H17NOS2/c13-10(8-12-5-1-2-6-12)9-15-11-4-3-7-14-11/h3-4,7,10,13H,1-2,5-6,8-9H2
• InChIKey: IRUHWTMTUBNYIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-1-yl)-3-(thiophen-2-ylsulfanyl)propan-2-ol
• IUPAC Traditional name: 1-(pyrrolidin-1-yl)-3-(thiophen-2-ylsulfanyl)propan-2-ol
• Synonyms: 1-tetrahydro-1H-pyrrol-1-yl-3-(2-thienylthio)propan-2-ol

Database IDs

• MDL Number: MFCD00115009
• PubChem SID: 162068912
• PubChem CID: 2777764

CALCULATED PROPERTIES

• Acid pKa: 14.461938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.94867265
• LogD (pH = 7.4): 0.7542631
• Log P: 2.0823226
• Molar Refractivity: 66.8084 cm^3
• Polarizability: 26.347418 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true