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Cystine Dimethyl Ester Dihydrochloride
CAS: 32854-09-4 | C8H18Cl2N2O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32854-09-4
Molecular Formula:
C8H18Cl2N2O4S2
Molecular Mass:
341.28 g/mol
Names and Synonyms:
Cystine Dimethyl Ester Dihydrochloride
L-Cystine, 1,1′-dimethyl ester, hydrochloride (1:2)
L-Cystine, dimethyl ester, dihydrochloride
Cystine, dimethyl ester, dihydrochloride, L-
Cystine dimethyl ester dihydrochloride
NSC 161614
L-Cystine dihydrochloride methyl ester
Identifiers:
SMILES:
COC(=O)[C@@H](N)CSSC[C@H](N)C(=O)OC.Cl.Cl
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
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 | 341.28 g/mol | CAS Common Chemistry |
| 341.282 g/mol | RDKit | |
| 340.008504416 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 79.39480000000002 | RDKit |
