3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid

• ChemBase ID: 13812
• Molecular Formular: C8H13NO2S2
• Molecular Mass: 219.32432
• Monoisotopic Mass: 219.03877066
• SMILES: N1(C(=S)SCCC(=O)O)CCCC1
• Canonical SMILES: S=C(N1CCCC1)SCCC(=O)O
• InChI: InChI=1S/C8H13NO2S2/c10-7(11)3-6-13-8(12)9-4-1-2-5-9/h1-6H2,(H,10,11)
• InChIKey: URZBSRHINJVZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid
• IUPAC Traditional name: 3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid
• Synonyms: 3-(Pyrrolidine-1-carbothioylsulfanyl)-propionic acid

Database IDs

• MDL Number: MFCD00196619
• PubChem SID: 160977119
• PubChem CID: 745477

CALCULATED PROPERTIES

• Acid pKa: 4.6900516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.82620436
• LogD (pH = 7.4): -0.95165205
• Log P: 1.6978695
• Molar Refractivity: 58.5437 cm^3
• Polarizability: 22.921167 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false