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Bdth2
CAS: 351994-94-0 | C12H16N2O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
351994-94-0
Molecular Formula:
C12H16N2O2S2
Molecular Mass:
284.41 g/mol
Names and Synonyms:
Bdth2
1,3-Benzenedicarboxamide, N1,N3-bis(2-mercaptoethyl)-
1,3-Benzenedicarboxamide, N,N′-bis(2-mercaptoethyl)-
N1,N3-Bis(2-mercaptoethyl)-1,3-benzenedicarboxamide
N,N′-Bis(2-mercaptoethyl)isophthalamide
Emeramide
1-N,3-N-Bis(2-sulfanylethyl)benzene-1,3-dicarboxamide
Identifiers:
SMILES:
OC(=NCCS)c1cccc(C(O)=NCCS)c1
InChI:
InChI=1S/C12H16N2O2S2/c15-11(13-4-6-17)9-2-1-3-10(8-9)12(16)14-5-7-18/h1-3,8,17-18H,4-7H2,(H,13,15)(H,14,16)
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 |
|---|---|---|
| Name | BDTH2 | CAS Common Chemistry |
| N1,N3-Bis(2-mercaptoethyl)-1,3-benzenedicarboxamide | CAS Common Chemistry | |
| Molecular Mass | 284.41 g/mol | CAS Common Chemistry |
| 284.406 g/mol | RDKit | |
| 284.065319752 g/mol | RDKit | |
| 284.392 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/BDTH2 | CAS Common Chemistry |
| Canonical SMILES | O=C(NCCS)C1=CC=CC(=C1)C(=O)NCCS | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O2S2/c15-11(13-4-6-17)9-2-1-3-10(8-9)12(16)14-5-7-18/h1-3,8,17-18H,4-7H2,(H,13,15)(H,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=JUTBAVRYDAKVGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| 2 | chempirical lib | |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| 115.78 Ų | chempirical lib | |
| LogP | 2.1554 | RDKit |
| 2.91 | chempirical lib | |
| Molar Refractivity | 82.21360000000003 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib |
