2-(pyrrolidine-1-carbothioylsulfanyl)acetic acid

• ChemBase ID: 247617
• Molecular Formular: C7H11NO2S2
• Molecular Mass: 205.29774
• Monoisotopic Mass: 205.0231206
• SMILES: C(=S)(N1CCCC1)SCC(=O)O
• Canonical SMILES: S=C(N1CCCC1)SCC(=O)O
• InChI: InChI=1S/C7H11NO2S2/c9-6(10)5-12-7(11)8-3-1-2-4-8/h1-5H2,(H,9,10)
• InChIKey: IHGSPAKPEOTIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidine-1-carbothioylsulfanyl)acetic acid
• IUPAC Traditional name: (pyrrolidine-1-carbothioylsulfanyl)acetic acid
• Synonyms: [(pyrrolidin-1-ylcarbonothioyl)thio]acetic acid

Database IDs

• CAS Number: 20069-28-7
• MDL Number: MFCD00583490
• PubChem SID: 164303527
• PubChem CID: 257499

CALCULATED PROPERTIES

• Acid pKa: 4.466019
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18229432
• LogD (pH = 7.4): -1.5829527
• Log P: 1.2533009
• Molar Refractivity: 53.9427 cm^3
• Polarizability: 21.087502 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.242

Product Information

• Purity: 95%