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L-Valine, 3,3′-Dithiobis-
CAS: 113626-33-8 | C10H20N2O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
113626-33-8
Molecular Formula:
C10H20N2O4S2
Molecular Mass:
296.41 g/mol
Names and Synonyms:
L-Valine, 3,3′-Dithiobis-
L-Valine, 3,3′-dithiobis-
Identifiers:
SMILES:
CC(C)(SSC(C)(C)[C@H](N)C(=O)O)[C@H](N)C(=O)O
InChI:
InChI=1S/C10H20N2O4S2/c1-9(2,5(11)7(13)14)17-18-10(3,4)6(12)8(15)16/h5-6H,11-12H2,1-4H3,(H,13,14)(H,15,16)/t5-,6-/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 | 296.41 g/mol | CAS Common Chemistry |
| 296.41400000000004 g/mol | RDKit | |
| 296.08644911999994 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)C(SSC(C)(C)C(N)C(=O)O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H20N2O4S2/c1-9(2,5(11)7(13)14)17-18-10(3,4)6(12)8(15)16/h5-6H,11-12H2,1-4H3,(H,13,14)(H,15,16)/t5-,6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=POYPKGFSZHXASD-PHDIDXHHSA-N | CAS Common Chemistry |
| Name | L-Valine, 3,3′-dithiobis- | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 0.7488000000000004 | RDKit |
| Molar Refractivity | 74.56240000000003 | RDKit |
