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

• ChemBase ID: 307735
• Molecular Formular: C8H15NO2S
• Molecular Mass: 189.2752
• Monoisotopic Mass: 189.08234973
• SMILES: N1(CCSCC(=O)O)CCCC1
• Canonical SMILES: OC(=O)CSCCN1CCCC1
• InChI: InChI=1S/C8H15NO2S/c10-8(11)7-12-6-5-9-3-1-2-4-9/h1-7H2,(H,10,11)
• InChIKey: UQDJUXAXQOVVLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915924-49-1
• MDL Number: MFCD08691658

CALCULATED PROPERTIES

• 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