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

• ChemBase ID: 57788
• Molecular Formular: C3H4N2OS2
• Molecular Mass: 148.20666
• Monoisotopic Mass: 147.97650476
• SMILES: N1(C(=S)SCC1=O)N
• Canonical SMILES: O=C1CSC(=S)N1N
• InChI: InChI=1S/C3H4N2OS2/c4-5-2(6)1-8-3(5)7/h1,4H2
• InChIKey: ZBUUHLDYMKTVLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: 3-aminorhodanine
• Synonyms: 3-Amino-2-thioxo-1,3-thiazolidin-4-one; 3-Aminorhodanine; 3-amino-2-sulfanylidene-1,3-thiazolidin-4-one; 3-氨基绕丹宁

Database IDs

• CAS Number: 1438-16-0
• EC Number: 215-870-9
• MDL Number: MFCD00005489
• PubChem SID: 24891298; 162062551
• PubChem CID: 74033

CALCULATED PROPERTIES

• Acid pKa: 18.086594
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31452042
• LogD (pH = 7.4): 0.31561565
• Log P: 0.31562963
• Molar Refractivity: 38.0146 cm^3
• Polarizability: 14.717838 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-103 °C(lit.); 101 - 103°C
• Hydrophobicity(logP): -0.531

Safety Information

• Storage Warning: IRRITANT
• RTECS: XJ6183750
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 24-28
• Safety Statements: 22-28-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310
• GHS Precautionary statements: P264-P280-P301 + P310-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Purity: 95%; 99%
• Empirical Formula (Hill Notation): C3H4N2OS2

DETAILS

Sigma Aldrich - A79507

Packaging
10 g in glass bottle