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Molecule
Cystine Dimethyl Ester Dihydrochloride
CAS: 32854-09-4 · C8H18Cl2N2O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32854-09-4
- Molecular Formula
- C8H18Cl2N2O4S2
- Molecular Mass
- 341.28 g/mol
Identifiers
CAS Registry Number
32854-09-4
SMILES
COC(=O)[C@@H](N)CSSC[C@H](N)C(=O)OC.Cl.Cl
InChI Key
QKWGUPFPCRKKMQ-USPAICOZSA-N
InChI
InChI=1S/C8H16N2O4S2.2ClH/c1-13-7(11)5(9)3-15-16-4-6(10)8(12)14-2;;/h5-6H,3-4,9-10H2,1-2H3;2*1H/t5-,6-;;/m0../s1
Names and Synonyms
- Cystine Dimethyl Ester Dihydrochloride Common Name
- L-Cystine, 1,1′-dimethyl ester, hydrochloride (1:2) Synonym
- L-Cystine, dimethyl ester, dihydrochloride Synonym
- Cystine, dimethyl ester, dihydrochloride, L- Synonym
- Cystine dimethyl ester dihydrochloride Synonym
- NSC 161614 Synonym
- L-Cystine dihydrochloride methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 341.28 g/mol | CAS Common Chemistry |
| 341.282 g/mol | RDKit | |
| 341.262 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C(N)CSSCC(N)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16N2O4S2.2ClH/c1-13-7(11)5(9)3-15-16-4-6(10)8(12)14-2;;/h5-6H,3-4,9-10H2,1-2H3;2*1H/t5-,6-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QKWGUPFPCRKKMQ-USPAICOZSA-N | CAS Common Chemistry |
| Name | Cystine dimethyl ester dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 104.64 Ų | RDKit |
| LogP | 0.2120000000000002 | RDKit |
| 0.212 | RDKit | |
| Molar Refractivity | 79.39480000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 340.008504416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 341.28 g/mol. Edit any field — others recompute live.
