CAS No.: 78587-05-0 — Hexythiazox (-)

1. Primary Information

English name:	Hexythiazox
CAS No.:	78587-05-0
Molecular formula:	C₁₇H₂₁ClN₂O₂S
Molecular weight:	352.9 g/mol
SMILES:	CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl
Structural class:
Other identifiers:	5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxothiazolidine-3 carboxamide hexythiazox

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in acetone	80	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in acetone	208	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in methanol	208	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in acetone	64	2-8℃；避光	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in acetone	166	2-8℃；避光	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 44 46 0 1 0 0 0 0 0999 V2000 5.3421 -3.3237 -0.1721 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 1.9184 1.8156 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3093 0.8019 -2.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1319 1.0868 2.0801 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 0.3674 -0.2249 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 1.3006 -0.1261 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6401 -0.1599 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 -1.6644 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9025 0.1520 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5937 -2.4870 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9921 -0.6735 1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8632 -2.1674 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8996 1.8504 -0.7884 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0947 1.7412 0.1725 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3568 0.8198 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6491 3.3074 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2509 1.3623 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9121 0.4658 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 0.4895 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -0.7274 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0241 -0.6829 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 -1.8998 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4144 -1.8776 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7312 0.3426 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5531 -1.8846 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3021 -1.9844 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7845 -0.0604 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9395 1.2189 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 -2.2906 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 -3.5547 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9511 -0.4766 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2099 -0.3633 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7373 -2.5072 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8630 -2.7221 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 1.2929 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 0.3263 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 2.5850 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 3.3729 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 3.9464 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 3.7212 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7596 1.4130 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2453 -0.7925 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0838 -0.6507 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 -2.8240 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 36 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide

4.2 InChI

InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1

4.3 InChIKey

XGWIJUOSCAQSSV-XHDPSFHLSA-N

4.4 Canonical SMILES

CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl

4.5 Isomeric SMILES

C[C@H]1[C@@H](SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl

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)