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Molecule
L-Valine, 3,3′-Dithiobis-
CAS: 113626-33-8 · C10H20N2O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 113626-33-8
- Molecular Formula
- C10H20N2O4S2
- Molecular Mass
- 296.41 g/mol
Identifiers
CAS Registry Number
113626-33-8
SMILES
CC(C)(SSC(C)(C)[C@H](N)C(=O)O)[C@H](N)C(=O)O
InChI Key
POYPKGFSZHXASD-PHDIDXHHSA-N
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
Names and Synonyms
- L-Valine, 3,3′-Dithiobis- Systematic Name
- L-Valine, 3,3′-dithiobis- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.41 g/mol | CAS Common Chemistry |
| 296.41400000000004 g/mol | RDKit | |
| 296.414 g/mol | RDKit | |
| 296.4 g/mol | chempirical lib | |
| 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 |
| 0.7488 | RDKit | |
| Molar Refractivity | 74.56240000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 296.08644911999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 296.41 g/mol. Edit any field — others recompute live.
