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Molecule
4-Methyl-2-Thioxo-3(2H)-Thiazoleacetic Acid
CAS: 31090-12-7 · C6H7NO2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31090-12-7
- Molecular Formula
- C6H7NO2S2
- Molecular Mass
- 189.26 g/mol
Identifiers
CAS Registry Number
31090-12-7
SMILES
Cc1csc(=S)n1CC(=O)O
InChI Key
FVQQWSSTYVBNST-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO2S2/c1-4-3-11-6(10)7(4)2-5(8)9/h3H,2H2,1H3,(H,8,9)
Names and Synonyms
- 4-Methyl-2-Thioxo-3(2H)-Thiazoleacetic Acid Synonym
- 3(2H)-Thiazoleacetic acid, 4-methyl-2-thioxo- Synonym
- 4-Thiazoline-3-acetic acid, 4-methyl-2-thioxo- Synonym
- 4-Methyl-2-thioxo-3(2H)-thiazoleacetic acid Synonym
- 3-Carboxymethyl-4-methyl-4-thiazoline-2-thione Synonym
- 2-(4-Methyl-2-thioxothiazol-3(2H)-yl)acetic acid Synonym
- 2-(4-Methyl-2-sulfanylidene-2,3-dihydro-1,3-thiazol-3-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.26 g/mol | CAS Common Chemistry |
| 189.261 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN1C(=S)SC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO2S2/c1-4-3-11-6(10)7(4)2-5(8)9/h3H,2H2,1H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=FVQQWSSTYVBNST-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methyl-2-thioxo-3(2H)-thiazoleacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.230000000000004 Ų | RDKit |
| 42.23 Ų | RDKit | |
| LogP | 1.6721100000000002 | RDKit |
| 1.6721 | RDKit | |
| Molar Refractivity | 45.515800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 188.991820464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 189.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO2S2.
