pyrrolidine-1-carbodithioic acid

• ChemBase ID: 129202
• Molecular Formular: C5H9NS2
• Molecular Mass: 147.26166
• Monoisotopic Mass: 147.01764129
• SMILES: S=C(S)N1CCCC1
• Canonical SMILES: SC(=S)N1CCCC1
• InChI: InChI=1S/C5H9NS2/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8)
• InChIKey: VSWDORGPIHIGNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidine-1-carbodithioic acid
• IUPAC Traditional name: pyrrolidine dithiocarbamate
• Synonyms: Pyrrolidinedithiocarbamate; 1-Pyrrolidinecarbodithioic acid; Pyrrolidine dithiocarbamic acid; Pyrrolidine dithiocarbamate

Database IDs

• CAS Number: 25769-03-3
• PubChem SID: 162223499
• PubChem CID: 65351
• Wikipedia Title: Pyrrolidine_dithiocarbamate

CALCULATED PROPERTIES

• Acid pKa: 1.9998468
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.55842704
• LogD (pH = 7.4): 0.55668265
• Log P: 1.6996423
• Molar Refractivity: 43.0595 cm^3
• Polarizability: 16.877668 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 199.7 °C @ 760mmHg
• Flash Point: 74.6 °C
• Density: 1.264 g/cm^3