2-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid

• ChemBase ID: 13811
• Molecular Formular: C8H13NO2S2
• Molecular Mass: 219.32432
• Monoisotopic Mass: 219.03877066
• SMILES: N1(C(=S)SC(C(=O)O)C)CCCC1
• Canonical SMILES: CC(C(=O)O)SC(=S)N1CCCC1
• InChI: InChI=1S/C8H13NO2S2/c1-6(7(10)11)13-8(12)9-4-2-3-5-9/h6H,2-5H2,1H3,(H,10,11)
• InChIKey: HKLKLWSFCZPILB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid
• IUPAC Traditional name: 2-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid
• Synonyms: 2-(Pyrrolidine-1-carbothioylsulfanyl)-propionic acid

Database IDs

• MDL Number: MFCD00460421
• PubChem SID: 160977118
• PubChem CID: 2838754

CALCULATED PROPERTIES

• Acid pKa: 4.4877334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.77082497
• LogD (pH = 7.4): -0.99680877
• Log P: 1.8220651
• Molar Refractivity: 58.4366 cm^3
• Polarizability: 22.924164 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false