CAS No.: 532-11-6 — Anethole trithione (胆维他)

1. Primary Information

English name:	Anethole trithione
CAS No.:	532-11-6
Molecular formula:	C₁₀H₈OS₃
Molecular weight:	240.4 g/mol
SMILES:	COC1=CC=C(C=C1)C2=CC(=S)SS2
Structural class:
Other identifiers:	Anethol Dithiolthione Anethole Trithione Anetholetrithione Anetholtrithion Anetholtrithione

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	64	2-8℃	in stock	-
Kehua Intelligence	1g	98%	56	2-8℃	in stock	-
Kehua Intelligence	5g	98%	132	2-8℃	in stock	-
Kehua Intelligence	25g	98%	432	2-8℃	in stock	-
Kehua Intelligence	100g	98%	1280	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 22 23 0 0 0 0 0 0 0999 V2000 2.0349 1.8282 -0.3562 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9692 1.1759 -0.3336 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8345 -1.6699 0.1304 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 -0.1629 0.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 0.1578 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 0.2703 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 0.3187 1.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8466 -0.1108 -1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 -0.0576 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 0.2109 1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 -0.2184 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 -0.7848 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 -0.5187 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9314 -0.4388 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1462 0.5278 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 -0.2394 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 0.3370 2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 -0.4285 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8228 -1.7875 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6568 -1.4144 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8164 0.3702 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9945 -0.4886 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 13 1 0 0 0 0 3 13 2 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

5-(4-methoxyphenyl)dithiole-3-thione

4.2 InChI

InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3

4.3 InChIKey

KYLIZBIRMBGUOP-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C2=CC(=S)SS2

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)