methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate

• ChemBase ID: 248304
• Molecular Formular: C8H13NO2S2
• Molecular Mass: 219.32432
• Monoisotopic Mass: 219.03877066
• SMILES: C(=S)(N1CCCC1)SCC(=O)OC
• Canonical SMILES: COC(=O)CSC(=S)N1CCCC1
• InChI: InChI=1S/C8H13NO2S2/c1-11-7(10)6-13-8(12)9-4-2-3-5-9/h2-6H2,1H3
• InChIKey: BUWIQLRAMLHWNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660533
• PubChem SID: 164304214
• PubChem CID: 4962094

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.399195
• LogD (pH = 7.4): 1.399195
• Log P: 1.399195
• Molar Refractivity: 58.7118 cm^3
• Polarizability: 23.173052 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.493

Product Information

• Purity: 95%