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2-Thiophenecarboxaldehyde, Oxime
CAS: 29683-84-9 | C5H5NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29683-84-9
Molecular Formula:
C5H5NOS
Molecular Weight:
127.16799999999998 g/mol
Names and Synonyms:
2-Thiophenecarboxaldehyde, Oxime
2-Thiophenecarboxaldehyde, oxime
Thiophene-2-aldoxime
2-Formylthiophene oxime
2-Thiophenealdehyde oxime
2-Thiophenecarboxaldoxime
NSC 110538
Identifiers:
SMILES:
ON=Cc1cccs1
InChI:
InChI=1S/C5H5NOS/c7-6-4-5-2-1-3-8-5/h1-4,7H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 127.17 g/mol | Legacy Database |
| cas-canonical-smile | ON=CC=1SC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H5NOS/c7-6-4-5-2-1-3-8-5/h1-4,7H None | Legacy Database |
| cas-inchi-key | InChIKey=GASLBPLHYRZLLT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 128-129 °C None | Legacy Database |
| cas-name | 2-Thiophenecarboxaldehyde, oxime None | Legacy Database |
| LogP | 1.5562 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.16799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.00918478 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.59 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.6995 | RDKit |
