CAS No.: 950-37-8 — Methidathion (丙酮中杀扑磷)

1. Primary Information

English name:	Methidathion
CAS No.:	950-37-8
Molecular formula:	C₆H₁₁N₂O₄PS₃
Molecular weight:	302.3 g/mol
SMILES:	COC1=NN(C(=O)S1)CSP(=S)(OC)OC
Structural class:
Other identifiers:	GS 13005 methidathion metidathion O,O-dimethyl S-(2-methoxy-1,3,4-thiadiazole-5)-(4H)-onyl-(4)-methylphosphorodithioate S-(5-methoxy-2-oxo-1,3,4-thiadiazol-3-(2H)-yl) O,O-dimethylphosphorodithioate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in acetone	38	-20℃，避光	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in acetone	166	-20℃，避光	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 27 27 0 0 0 0 0 0 0999 V2000 -1.0813 0.0237 -0.9194 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5709 -1.3980 -0.3556 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5162 0.3719 -1.5953 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 0.2685 -0.2544 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 1.5500 0.7612 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3687 -0.9002 0.8546 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3029 1.1830 -0.1815 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 -2.7775 -0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 -0.4501 0.2566 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 0.6539 0.2238 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1164 -0.2679 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8671 -1.6706 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 0.2954 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 2.8612 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4556 -2.2588 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8704 2.5154 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 -1.1723 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2264 0.5742 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 2.8729 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 3.5050 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 3.2454 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 -2.4927 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4600 -2.4683 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2679 -2.8881 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7404 3.1712 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 2.6176 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 2.8419 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-(dimethoxyphosphinothioylsulfanylmethyl)-5-methoxy-1,3,4-thiadiazol-2-one

4.2 InChI

InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3

4.3 InChIKey

MEBQXILRKZHVCX-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=NN(C(=O)S1)CSP(=S)(OC)OC

4.5 Isomeric SMILES

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)