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6,6′-Dithiodinicotinic Acid
CAS: 15658-35-2 | C12H8N2O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15658-35-2
Molecular Formula:
C12H8N2O4S2
Molecular Mass:
308.34 g/mol
Names and Synonyms:
6,6′-Dithiodinicotinic Acid
3-Pyridinecarboxylic acid, 6,6′-dithiobis-
Nicotinic acid, 6,6′-dithiodi-
6,6′-Dithiobis[3-pyridinecarboxylic acid]
6,6′-Dithiodinicotinic acid
CPDS
Carboxypyridine disulfide
6,6′-Dithionicotinic acid
NSC 147758
Identifiers:
SMILES:
O=C(O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1
InChI:
InChI=1S/C12H8N2O4S2/c15-11(16)7-1-3-9(13-5-7)19-20-10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18)
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 | 308.34 g/mol | CAS Common Chemistry |
| 307.99254873600006 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN=C(SSC2=NC=C(C=C2)C(=O)O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N2O4S2/c15-11(16)7-1-3-9(13-5-7)19-20-10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=GSASOFRDSIKDSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6,6′-Dithiodinicotinic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.38 Ų | RDKit |
| LogP | 2.6724000000000006 | RDKit |
| Molar Refractivity | 74.10660000000003 | RDKit |
