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

• ChemBase ID: 33227
• Molecular Formular: C3H3NOS2
• Molecular Mass: 133.19202
• Monoisotopic Mass: 132.96560572
• SMILES: N1C(=S)SCC1=O
• Canonical SMILES: O=C1CSC(=S)N1
• InChI: InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
• InChIKey: KIWUVOGUEXMXSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: rhodanine
• Synonyms: Rhodanine; 2-Thio-1,3-thiazolan-4-one; 4-Oxo-1,3-thiazolidine-2-thione; 4-Oxo-2-thioxothiazoline; 2-Thioxothiazolidin-4-one; 4-Thiazolidinone-2-thione; 2-Thioxo-1,3-thiazolidin-4-one; 2-Thioxo-4-thiazolidinone; RHODANINE; Rhodanine; 2-硫代-4-噻唑烷酮; 罗丹宁

Database IDs

• CAS Number: 141-84-4
• EC Number: 205-505-1
• MDL Number: MFCD00005488
• Beilstein Number: 110701
• Merck Index: 148184
• PubChem SID: 24888135; 24847363; 160996534
• PubChem CID: 1201546
• CHEMBL: 224633
• Chemspider ID: 1013337
• Wikipedia Title: Rhodanine

CALCULATED PROPERTIES

• Acid pKa: 9.344832
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.612044
• LogD (pH = 7.4): 0.60725814
• Log P: 0.6121053
• Molar Refractivity: 33.5305 cm^3
• Polarizability: 13.279732 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.5 g/10 mL, clear, colorless to greenish-yellow
• Melting Point: 165-169 °C; 165-169 °C(lit.); 165-169°C; 166-171°C; 167-169°C
• Density: 0.868; 0.868 g/ml

Safety Information

• Storage Condition: 0°C
• Storage Warning: Harmful; IRRITANT
• RTECS: VI7700000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41; R:22-36; R:22-36/37/38; R22 R41
• Safety Statements: 22-26-39; 26-36/39; S:25-26-36/37/39; S:26-36/37/39; S22 S26 S39
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H318-H302
• GHS Precautionary statements: P280D-P305+P351+P338-P337+P313; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥99.0%; ≥99.0% (HPLC); 97%; 98%; 98+%
• Quality: for spectrophotometric det. of gallic acid
• Empirical Formula (Hill Notation): C3H3NOS2

DETAILS

MP Biomedicals - 02156532

Yellow to green crystals.

MP Biomedicals - 05217251

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 118192

Packaging
25, 100 g in poly bottle

Sigma Aldrich - 83700

Other Notes
Reagent for the gravimetric determination of silver; for the photometric determination of gallic acid1

REFERENCES

• Reagent for Ag and Au.