pyrrolidine-2-thione

• ChemBase ID: 79631
• Molecular Formular: C4H7NS
• Molecular Mass: 101.17008
• Monoisotopic Mass: 101.02992023
• SMILES: N1C(=S)CCC1
• Canonical SMILES: S=C1CCCN1
• InChI: InChI=1S/C4H7NS/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
• InChIKey: IMWUREPEYPRYOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidine-2-thione
• IUPAC Traditional name: 2-azacyclopentanthione
• Synonyms: Pyrrolidine-2-thione; Pyrrolidine-2-thione; 四氢吡咯-2-硫酮

Database IDs

• CAS Number: 2295-35-4
• MDL Number: MFCD00049351
• Beilstein Number: 105242
• PubChem SID: 162044394
• PubChem CID: 2775267

CALCULATED PROPERTIES

• Acid pKa: 12.562769
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.31026027
• LogD (pH = 7.4): 0.31025764
• Log P: 0.3102603
• Molar Refractivity: 30.2488 cm^3
• Polarizability: 11.949231 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-113°C; 111 - 113°C
• Hydrophobicity(logP): -0.413

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: UX9647500
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 95%; 97%