CAS No.: 50512-35-1 — Isoprothiolane (-)

1. Primary Information

English name:	Isoprothiolane
CAS No.:	50512-35-1
Molecular formula:	C₁₂H₁₈O₄S₂
Molecular weight:	290.4 g/mol
SMILES:	CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C
Structural class:
Other identifiers:	diisopropyl 1,3-dithiolan-2-ylidenemalonate fudzivan isoprothiolane

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene	80	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in n-hexane	312	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in n-hexane	80	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methanol	64	-20℃；避光	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in methanol	249	-20℃，避光	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 36 36 0 0 0 0 0 0 0999 V2000 -2.7197 0.7610 -0.1658 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 2.8935 -0.2551 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 0.7587 -0.4535 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 -1.7701 -0.3274 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6574 1.3787 1.7506 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0231 -1.4169 1.8684 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1449 0.3701 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 1.2347 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1931 2.2861 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 3.4350 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3387 0.5996 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 -3.1514 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 0.8876 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 -1.0211 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 -0.6352 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9607 0.5022 -1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2401 -3.2581 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -3.8545 -1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2700 2.4536 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9627 2.1708 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 4.3255 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 3.7012 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 1.4893 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 -3.6144 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7027 -0.8489 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3014 -0.5221 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1096 -1.5123 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0487 0.4011 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7219 1.3949 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 -0.3541 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6102 -4.2743 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 -3.0606 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -2.5670 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 -4.9223 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5647 -3.7396 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0746 -3.4099 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 2 0 0 0 0 6 14 2 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

dipropan-2-yl 2-(1,3-dithiolan-2-ylidene)propanedioate

4.2 InChI

InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3

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)

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)