1-ethyl-2-(isothiocyanatomethyl)pyrrolidine

• ChemBase ID: 253412
• Molecular Formular: C8H14N2S
• Molecular Mass: 170.27516
• Monoisotopic Mass: 170.08776946
• SMILES: C(=S)=NCC1N(CCC1)CC
• Canonical SMILES: S=C=NCC1CCCN1CC
• InChI: InChI=1S/C8H14N2S/c1-2-10-5-3-4-8(10)6-9-7-11/h8H,2-6H2,1H3
• InChIKey: YXKNCCRAEIDNCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-(isothiocyanatomethyl)pyrrolidine
• IUPAC Traditional name: 1-ethyl-2-(isothiocyanatomethyl)pyrrolidine
• Synonyms: 1-ethyl-2-(isothiocyanatomethyl)pyrrolidine

Database IDs

• MDL Number: MFCD08444940
• PubChem SID: 164309322
• PubChem CID: 16228372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1239505
• LogD (pH = 7.4): 0.5774072
• Log P: 1.9106671
• Molar Refractivity: 51.308 cm^3
• Polarizability: 20.154802 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 2.252

Product Information

• Purity: 95%