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

• ChemBase ID: 85421
• Molecular Formular: C4H5NOS2
• Molecular Mass: 147.2186
• Monoisotopic Mass: 146.98125579
• SMILES: N1(C(=S)SCC1=O)C
• Canonical SMILES: O=C1CSC(=S)N1C
• InChI: InChI=1S/C4H5NOS2/c1-5-3(6)2-8-4(5)7/h2H2,1H3
• InChIKey: JKLZCQWVERBDEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: 3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• Synonyms: 3-Methylrhodanine; 3-methyl-2-thioxo-1,3-thiazolan-4-one; 3-甲基罗丹宁

Database IDs

• CAS Number: 4807-55-0
• EC Number: 225-367-6
• MDL Number: MFCD00005490
• PubChem SID: 162072537; 24897218
• PubChem CID: 72900

CALCULATED PROPERTIES

• Acid pKa: 18.19345
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8357814
• LogD (pH = 7.4): 0.8357814
• Log P: 0.8357814
• Molar Refractivity: 38.4272 cm^3
• Polarizability: 15.117002 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71 °C(lit.)

Safety Information

• RTECS: VI8400000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C4H5NOS2

DETAILS

Sigma Aldrich - M80458

Packaging
5 g in glass bottle