CAS No.: 91702-98-6 — 2-[(Acetylthio)methyl]-3-phenylpropionic Acid (2-[(乙酰硫)甲基]-3-苯基丙酸)

1. Primary Information

English name:	2-[(Acetylthio)methyl]-3-phenylpropionic Acid
CAS No.:	91702-98-6
Molecular formula:	C₁₂H₁₄O₃S
Molecular weight:	238.30 g/mol
SMILES:	CC(=O)SCC(CC1=CC=CC=C1)C(=O)O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥98%	280	2-8℃	in stock	-
Kehua Intelligence	1g	95%	24	2-8℃	in stock	-
Kehua Intelligence	5g	95%	40	2-8℃	in stock	-
Kehua Intelligence	25g	95%	136	2-8℃	in stock	-
Kehua Intelligence	100g	95%	480	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 30 30 0 1 0 0 0 0 0999 V2000 2.9539 -0.5038 -0.0553 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -3.3772 0.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1096 -1.6057 1.5016 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 2.1375 -0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -1.2289 -0.8956 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9600 -0.8269 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 -0.0145 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 0.0731 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1598 -2.0563 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7538 -0.4930 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 1.4475 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5642 0.3380 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5196 2.2784 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 1.7236 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 1.0845 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 1.0235 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9081 -1.8778 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5266 -1.7358 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 -0.3420 -2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 0.5677 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8628 0.6338 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8559 -1.5705 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9926 1.8904 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -0.0939 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4288 3.3574 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 2.3706 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 -3.9039 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7294 0.4951 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 0.5297 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4882 2.0410 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 27 1 0 0 0 0 3 9 2 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 16 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

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-(acetylsulfanylmethyl)-3-phenylpropanoic acid

4.2 InChI

InChI=1S/C12H14O3S/c1-9(13)16-8-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)

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)