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Molecule
S-Benzyl-L-Cysteine
CAS: 3054-01-1 · C10H13NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3054-01-1
- Molecular Formula
- C10H13NO2S
- Molecular Mass
- 211.29 g/mol
Identifiers
CAS Registry Number
3054-01-1
SMILES
N[C@@H](CSCc1ccccc1)C(=O)O
InChI Key
GHBAYRBVXCRIHT-VIFPVBQESA-N
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
Names and Synonyms
- S-Benzyl-L-Cysteine Synonym
- L-Cysteine, S-(phenylmethyl)- Synonym
- Alanine, 3-(benzylthio)-, L- Synonym
- S-(Phenylmethyl)-L-cysteine Synonym
- S-Benzyl-L-cysteine Synonym
- S-Benzylcysteine Synonym
- (R)-S-Benzylcysteine Synonym
- L-S-Benzylcysteine Synonym
- 3-Benzylthioalanine Synonym
- (S)-S-Benzylcysteine Synonym
- NSC 523123 Synonym
- S-Benzyl-(R)-cysteine Synonym
- (R)-2-Amino-3-(benzylthio)propanoic acid Synonym
- (2R)-2-Amino-3-(benzylsulfanyl)propanoic acid Synonym
- (2R)-2-Amino-3-benzylsulfanylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.29 g/mol | CAS Common Chemistry |
| 211.286 g/mol | RDKit | |
| 211.279 g/mol | chempirical lib | |
| 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 |
| 63.32 Ų | RDKit | |
| LogP | 1.3317 | RDKit |
| Molar Refractivity | 58.21520000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 211.066699656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 211.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO2S.
