3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase ID: 108497
• Molecular Formular: C6H7NOS2
• Molecular Mass: 173.25588
• Monoisotopic Mass: 172.99690585
• SMILES: C=CCN1C(=O)CSC1=S
• Canonical SMILES: C=CCN1C(=S)SCC1=O
• InChI: InChI=1S/C6H7NOS2/c1-2-3-7-5(8)4-10-6(7)9/h2H,1,3-4H2
• InChIKey: GYGUTBCTEJBRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: 3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• Synonyms: 3-Allyl-2-thioxo-4-thiazolidinone; 3-Allylrhodanine; N-ALLYL RHODANINE; 3-烯丙基-2-硫酮-1,3-噻唑啉-4-酮; 3-丙烯基洛丹宁

Database IDs

• CAS Number: 1457-47-2
• EC Number: 215-941-4
• MDL Number: MFCD00044700
• PubChem SID: 162106163
• PubChem CID: 73823

CALCULATED PROPERTIES

• Acid pKa: 18.181158
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5670313
• LogD (pH = 7.4): 1.5670313
• Log P: 1.5670313
• Molar Refractivity: 47.5899 cm^3
• Polarizability: 18.553776 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48 °C(lit.)
• Boiling Point: 139 °C/6 mmHg(lit.)
• Density: 1.135 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C6H7NOS2

DETAILS

MP Biomedicals - 05207598

MP Biomedicals Rare Chemical collection