2-(pyrrolidin-1-yl)ethane-1-thiol

• ChemBase ID: 262027
• Molecular Formular: C6H13NS
• Molecular Mass: 131.23912
• Monoisotopic Mass: 131.07687042
• SMILES: N1(CCS)CCCC1
• Canonical SMILES: SCCN1CCCC1
• InChI: InChI=1S/C6H13NS/c8-6-5-7-3-1-2-4-7/h8H,1-6H2
• InChIKey: FJOXVWJOCNVDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)ethane-1-thiol
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)ethanethiol
• Synonyms: 2-(pyrrolidin-1-yl)ethane-1-thiol

Database IDs

• MDL Number: MFCD11190758
• PubChem SID: 164317937
• PubChem CID: 21182698

CALCULATED PROPERTIES

• Log P: 0.636854
• Molar Refractivity: 40.004 cm^3
• Polarizability: 15.643251 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.353654
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.3896303
• LogD (pH = 7.4): -1.1240885

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.333

Product Information

• Purity: 95%