CAS No.: 4775-80-8 — S-Phenyl-N-acetylcysteine (S-苯巯基尿酸)

1. Primary Information

English name:	S-Phenyl-N-acetylcysteine
CAS No.:	4775-80-8
Molecular formula:	C₁₁H₁₃NO₃S
Molecular weight:	239.29 g/mol
SMILES:	CC(=O)NC(CSC1=CC=CC=C1)C(=O)O
Structural class:
Other identifiers:	2-acetamido-3-phenylthiopropanoic acid phenylmercapturic acid S-phenyl-N-acetylcysteine S-phenyl-N-acetylcysteine, (DL)-isomer S-phenylmercapturic acid

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	-	2720	-20°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 29 29 0 1 0 0 0 0 0999 V2000 0.6994 0.5504 -2.1795 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 0.8040 0.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 2.4978 1.1019 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3886 -1.8216 1.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 -0.6422 -0.6223 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 0.6459 -0.1682 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6170 1.4517 -1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3624 1.4237 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 0.2253 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 -1.7699 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 1.2868 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1758 -1.0878 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3011 -2.9742 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3101 1.0330 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 -1.3417 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 -0.2812 1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 0.4557 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2213 2.3999 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 1.7142 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1205 -0.7018 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 2.3188 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 -1.9264 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 -3.8785 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 -2.8759 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 -3.0635 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 1.8587 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 -2.3651 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3383 -0.4789 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2570 1.3187 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 29 1 0 0 0 0 3 8 2 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 15 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2R)-2-acetamido-3-phenylsulfanylpropanoic acid

4.2 InChI

InChI=1S/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

4.3 InChIKey

CICOZWHZVMOPJS-JTQLQIEISA-N

4.4 Canonical SMILES

CC(=O)NC(CSC1=CC=CC=C1)C(=O)O

4.5 Isomeric SMILES

CC(=O)N[C@@H](CSC1=CC=CC=C1)C(=O)O

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)