Back to Search
S-Benzyl-L-Cysteine
CAS: 3054-01-1 | C10H13NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3054-01-1
Molecular Formula:
C10H13NO2S
Molecular Mass:
211.29 g/mol
Names and Synonyms:
S-Benzyl-L-Cysteine
L-Cysteine, S-(phenylmethyl)-
Alanine, 3-(benzylthio)-, L-
S-(Phenylmethyl)-L-cysteine
S-Benzyl-L-cysteine
S-Benzylcysteine
(R)-S-Benzylcysteine
L-S-Benzylcysteine
3-Benzylthioalanine
(S)-S-Benzylcysteine
NSC 523123
S-Benzyl-(R)-cysteine
(R)-2-Amino-3-(benzylthio)propanoic acid
(2R)-2-Amino-3-(benzylsulfanyl)propanoic acid
(2R)-2-Amino-3-benzylsulfanylpropanoic acid
Identifiers:
SMILES:
N[C@@H](CSCc1ccccc1)C(=O)O
InChI:
InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
Key Properties
Melting Point
215-216 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.29 g/mol | CAS Common Chemistry |
| 211.286 g/mol | RDKit | |
| 211.066699656 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CSCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GHBAYRBVXCRIHT-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 215-216 °C | CAS Common Chemistry |
| Name | S-Benzyl-L-cysteine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 1.3317 | RDKit |
| Molar Refractivity | 58.21520000000002 | RDKit |
