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2,5-Dimercapto-1,4-Benzenedicarboxylic Acid
CAS: 25906-66-5 | C8H6O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25906-66-5
Molecular Formula:
C8H6O4S2
Molecular Mass:
230.27 g/mol
Names and Synonyms:
2,5-Dimercapto-1,4-Benzenedicarboxylic Acid
1,4-Benzenedicarboxylic acid, 2,5-dimercapto-
Terephthalic acid, 2,5-dimercapto-
2,5-Dimercapto-1,4-benzenedicarboxylic acid
2,5-Dimercaptoterephthalic acid
Identifiers:
SMILES:
O=C(O)c1cc(S)c(C(=O)O)cc1S
InChI:
InChI=1S/C8H6O4S2/c9-7(10)3-1-5(13)4(8(11)12)2-6(3)14/h1-2,13-14H,(H,9,10)(H,11,12)
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 | 230.27 g/mol | CAS Common Chemistry |
| 230.26600000000002 g/mol | RDKit | |
| 229.970750672 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(S)=C(C=C1S)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O4S2/c9-7(10)3-1-5(13)4(8(11)12)2-6(3)14/h1-2,13-14H,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YYGZWQNDFRCZIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dimercapto-1,4-benzenedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.6604 | RDKit |
| Molar Refractivity | 54.86460000000001 | RDKit |
