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Molecule
3-Thiopheneacetic Acid Hydrazide
CAS: 175276-94-5 · C6H8N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175276-94-5
- Molecular Formula
- C6H8N2OS
- Molecular Mass
- 156.21 g/mol
Identifiers
CAS Registry Number
175276-94-5
SMILES
NN=C(O)Cc1ccsc1
InChI Key
YNMRDHMMFCGQBD-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2OS/c7-8-6(9)3-5-1-2-10-4-5/h1-2,4H,3,7H2,(H,8,9)
Names and Synonyms
- 3-Thiopheneacetic Acid Hydrazide Synonym
- 3-Thiopheneacetic acid, hydrazide Synonym
- 3-Thiopheneacetic acid hydrazide Synonym
- [3]Thienyl-acetic acid hydrazide Synonym
- 2-Thiophen-3-ylacetohydrazide Synonym
- 2-(Thiophen-3-yl)acetohydrazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.21 g/mol | CAS Common Chemistry |
| 156.20999999999998 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)CC1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2OS/c7-8-6(9)3-5-1-2-10-4-5/h1-2,4H,3,7H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=YNMRDHMMFCGQBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83-84 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 3-Thiopheneacetic acid hydrazide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 1.1207999999999998 | RDKit |
| 1.1208 | RDKit | |
| Molar Refractivity | 42.27420000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 156.035733876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 156.21 g/mol. Edit any field — others recompute live.
