2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetic acid hydrochloride

• ChemBase ID: 33602
• Molecular Formular: C8H16ClNO2S
• Molecular Mass: 225.73614
• Monoisotopic Mass: 225.05902744
• SMILES: N1(CCSCC(=O)O)CCCC1.Cl
• Canonical SMILES: OC(=O)CSCCN1CCCC1.Cl
• InChI: InChI=1S/C8H15NO2S.ClH/c10-8(11)7-12-6-5-9-3-1-2-4-9;/h1-7H2,(H,10,11);1H
• InChIKey: IUUVSSFRBJFLGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetic acid hydrochloride
• IUPAC Traditional name: {[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetic acid hydrochloride
• Synonyms: [(2-Pyrrolidin-1-ylethyl)thio]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD12026876
• PubChem SID: 160996909
• PubChem CID: 46736928

CALCULATED PROPERTIES

• Acid pKa: 4.156359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1890364
• LogD (pH = 7.4): -2.1788585
• Log P: -2.1757898
• Molar Refractivity: 50.8872 cm^3
• Polarizability: 19.855026 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false