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Molecule
6,6′-Dithiodinicotinic Acid
CAS: 15658-35-2 · C12H8N2O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15658-35-2
- Molecular Formula
- C12H8N2O4S2
- Molecular Mass
- 308.34 g/mol
Identifiers
CAS Registry Number
15658-35-2
SMILES
O=C(O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1
InChI Key
GSASOFRDSIKDSN-UHFFFAOYSA-N
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)
Names and Synonyms
- 6,6′-Dithiodinicotinic Acid Synonym
- 3-Pyridinecarboxylic acid, 6,6′-dithiobis- Synonym
- Nicotinic acid, 6,6′-dithiodi- Synonym
- 6,6′-Dithiobis[3-pyridinecarboxylic acid] Synonym
- 6,6′-Dithiodinicotinic acid Synonym
- CPDS Synonym
- Carboxypyridine disulfide Synonym
- 6,6′-Dithionicotinic acid Synonym
- NSC 147758 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.34 g/mol | CAS Common Chemistry |
| 310.219 g/mol | chempirical lib | |
| 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 |
| 2.6724 | RDKit | |
| Molar Refractivity | 74.10660000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 307.99254873600006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 308.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8N2O4S2.
