3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase ID: 82198
• Molecular Formular: C5H7NOS2
• Molecular Mass: 161.24518
• Monoisotopic Mass: 160.99690585
• SMILES: N1(C(=S)SCC1=O)CC
• Canonical SMILES: CCN1C(=S)SCC1=O
• InChI: InChI=1S/C5H7NOS2/c1-2-6-4(7)3-9-5(6)8/h2-3H2,1H3
• InChIKey: UPCYEFFISUGBRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: 3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• Synonyms: 3-ethyl-2-thioxothiazolidin-4-one; 3-ethyl-2-thioxo-1,3-thiazolan-4-one; N-Ethyl-2-thioxo-4-thiazolidinone; 3-Ethylrhodanine; 3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one; 3-乙基绕丹宁

Database IDs

• CAS Number: 7648-01-3
• EC Number: 231-603-9
• MDL Number: MFCD00051339
• PubChem SID: 162069317
• PubChem CID: 82098

CALCULATED PROPERTIES

• Acid pKa: 18.188335
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1925894
• LogD (pH = 7.4): 1.1925894
• Log P: 1.1925894
• Molar Refractivity: 43.1758 cm^3
• Polarizability: 16.955563 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 39°C; 36-39°C
• Boiling Point: 127-129°C/4mm
• Flash Point: >110°C(230°F)
• Density: 1.303
• Hydrophobicity(logP): 0.434

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 95%; 98%