dimethyl {[(5-methoxy-2-oxo-2,3-dihydro-1,3,4-thiadiazol-3-yl)methyl]sulfanyl}(sulfanylidene)phosphonite

• ChemBase ID: 128313
• Molecular Formular: C6H11N2O4PS3
• Molecular Mass: 302.331301
• Monoisotopic Mass: 301.96185647
• SMILES: O=c1sc(nn1CSP(=S)(OC)OC)OC
• Canonical SMILES: COc1sc(=O)n(n1)CSP(=S)(OC)OC
• InChI: InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3
• InChIKey: MEBQXILRKZHVCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl {[(5-methoxy-2-oxo-2,3-dihydro-1,3,4-thiadiazol-3-yl)methyl]sulfanyl}(sulfanylidene)phosphonite
• IUPAC Traditional name: methidathion
• Synonyms: Methidathion; Supracide; Ultracide; Suprathion; Methidathion; 杀扑磷

Database IDs

• CAS Number: 950-37-8
• EC Number: 213-449-4
• MDL Number: MFCD00055286
• Beilstein Number: 619915
• PubChem SID: 162222621
• PubChem CID: 13709
• CHEBI ID: 34837
• CHEMBL: 226651
• Chemspider ID: 13115
• KEGG ID: C14431
• Wikipedia Title: Methidathion

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2927413
• LogD (pH = 7.4): 2.2927413
• Log P: 2.2927413
• Molar Refractivity: 70.0086 cm^3
• Polarizability: 28.121443 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F

Safety Information

• RTECS: TE2100000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 24-26-28-41-50/53
• Safety Statements: 26-28-36/37-39-45-60-61
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300 +H310 + H330-H318-H410
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C6H11N2O4PS3

DETAILS

Sigma Aldrich - 36158

Legal Information
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