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2,4-Dichlorothieno[2,3-D]Pyrimidine
CAS: 18740-39-1 | C6H2Cl2N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18740-39-1
Molecular Formula:
C6H2Cl2N2S
Molecular Mass:
205.07 g/mol
Names and Synonyms:
2,4-Dichlorothieno[2,3-D]Pyrimidine
Thieno[2,3-d]pyrimidine, 2,4-dichloro-
2,4-Dichlorothieno[2,3-d]pyrimidine
Identifiers:
SMILES:
Clc1nc(Cl)c2ccsc2n1
InChI:
InChI=1S/C6H2Cl2N2S/c7-4-3-1-2-11-5(3)10-6(8)9-4/h1-2H
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 | 205.07 g/mol | CAS Common Chemistry |
| 205.06900000000002 g/mol | RDKit | |
| 203.931574424 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(Cl)C=2C=CSC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl2N2S/c7-4-3-1-2-11-5(3)10-6(8)9-4/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=HRXNGIQKOWQHCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dichlorothieno[2,3-d]pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 2.9981 | RDKit |
| Molar Refractivity | 47.435 | RDKit |
