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D-Cystine
CAS: 349-46-2 | C6H12N2O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
349-46-2
Molecular Formula:
C6H12N2O4S2
Molecular Mass:
240.31 g/mol
Names and Synonyms:
D-Cystine
D-Cystine
Cystine, D-
(S)-Cystine
Identifiers:
SMILES:
N[C@H](CSSC[C@@H](N)C(=O)O)C(=O)O
InChI:
InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/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 | 240.31 g/mol | CAS Common Chemistry |
| 240.306 g/mol | RDKit | |
| 240.023848864 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CSSCC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LEVWYRKDKASIDU-QWWZWVQMSA-N | CAS Common Chemistry |
| Name | D-Cystine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 126.64 Ų | RDKit |
| LogP | -0.8083999999999993 | RDKit |
| Molar Refractivity | 56.1384 | RDKit |
