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Molecule
S-Benzyl-L-Cysteine Methyl Ester Hydrochloride
CAS: 16741-80-3 · C11H16ClNO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16741-80-3
- Molecular Formula
- C11H16ClNO2S
- Molecular Mass
- 261.77 g/mol
Identifiers
CAS Registry Number
16741-80-3
SMILES
COC(=O)[C@@H](N)CSCc1ccccc1.Cl
InChI Key
QVJDVOZRQMIIHP-PPHPATTJSA-N
InChI
InChI=1S/C11H15NO2S.ClH/c1-14-11(13)10(12)8-15-7-9-5-3-2-4-6-9;/h2-6,10H,7-8,12H2,1H3;1H/t10-;/m0./s1
Names and Synonyms
- S-Benzyl-L-Cysteine Methyl Ester Hydrochloride Common Name
- L-Cysteine, S-(phenylmethyl)-, methyl ester, hydrochloride (1:1) Synonym
- Alanine, 3-(benzylthio)-, methyl ester, hydrochloride, L- Synonym
- L-Cysteine, S-(phenylmethyl)-, methyl ester, hydrochloride Synonym
- S-Benzylcysteine hydrochloride methyl ester Synonym
- S-Benzyl-L-cysteine methyl ester hydrochloride Synonym
- Methyl 3-benzyl-L-cysteinate hydrochloride Synonym
- L-Cysteine benzyl thioether methyl ester hydrochloride Synonym
- NSC 161612 Synonym
- L-S-Benzylcysteine methyl ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.77 g/mol | CAS Common Chemistry |
| 261.774 g/mol | RDKit | |
| 261.764 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C(N)CSCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2S.ClH/c1-14-11(13)10(12)8-15-7-9-5-3-2-4-6-9;/h2-6,10H,7-8,12H2,1H3;1H/t10-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QVJDVOZRQMIIHP-PPHPATTJSA-N | CAS Common Chemistry |
| Melting Point | 160-162 °C @ Solvent: Methanol, Diethyl ether | CAS Common Chemistry |
| Name | S-Benzyl-L-cysteine methyl ester hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.8419000000000003 | RDKit |
| 1.8419 | RDKit | |
| Molar Refractivity | 69.84340000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 261.059027432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
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MW = 261.77 g/mol. Edit any field — others recompute live.
