[(pyrrolidin-1-yl)amino]carbodithioic acid

• ChemBase ID: 111223
• Molecular Formular: C5H10N2S2
• Molecular Mass: 162.2763
• Monoisotopic Mass: 162.02854033
• SMILES: SC(=S)NN1CCCC1
• Canonical SMILES: SC(=S)NN1CCCC1
• InChI: InChI=1S/C5H10N2S2/c8-5(9)6-7-3-1-2-4-7/h1-4H2,(H2,6,8,9)
• InChIKey: BHMARGUMXFEJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(pyrrolidin-1-yl)amino]carbodithioic acid
• IUPAC Traditional name: pyrrolidin-1-ylaminocarbodithioic acid
• Synonyms: PYRROLIDINODITHIOCARBAMIC ACID SODIUM SALT

Database IDs

• CAS Number: 69230-87-1
• PubChem SID: 162096811
• PubChem CID: 3013138

CALCULATED PROPERTIES

• Acid pKa: 0.20855124
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.25031745
• LogD (pH = 7.4): -0.016465668
• Log P: 1.304548
• Molar Refractivity: 46.3595 cm^3
• Polarizability: 18.303925 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05218227

MP Biomedicals Rare Chemical collection