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Molecule
2-[(4,6-Dimethyl-2-Pyrimidinyl)Thio]Acetic Acid
CAS: 55749-30-9 · C8H10N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55749-30-9
- Molecular Formula
- C8H10N2O2S
- Molecular Mass
- 198.25 g/mol
Identifiers
CAS Registry Number
55749-30-9
SMILES
Cc1cc(C)nc(SCC(=O)O)n1
InChI Key
ZISGTWODACVVLQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O2S/c1-5-3-6(2)10-8(9-5)13-4-7(11)12/h3H,4H2,1-2H3,(H,11,12)
Names and Synonyms
- 2-[(4,6-Dimethyl-2-Pyrimidinyl)Thio]Acetic Acid Synonym
- 2-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]acetic acid Synonym
- Acetic acid, 2-[(4,6-dimethyl-2-pyrimidinyl)thio]- Synonym
- Acetic acid, [(4,6-dimethyl-2-pyrimidinyl)thio]- Synonym
- 2-[(4,6-Dimethyl-2-pyrimidinyl)thio]acetic acid Synonym
- NSC 100732 Synonym
- [(4,6-Dimethyl-2-pyrimidinyl)thio]acetic acid Synonym
- 2-[(4,6-Dimethylpyrimidinyl)-2-thio]acetic acid Synonym
- (4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-aceticacid Synonym
- 2-(4,6-Dimethylpyrimidin-2-yl)sulfanylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.25 g/mol | CAS Common Chemistry |
| 198.24699999999999 g/mol | RDKit | |
| 198.247 g/mol | RDKit | |
| 198.24 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CSC=1N=C(C=C(N1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O2S/c1-5-3-6(2)10-8(9-5)13-4-7(11)12/h3H,4H2,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZISGTWODACVVLQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-113 °C | CAS Common Chemistry |
| Name | 2-[(4,6-Dimethyl-2-pyrimidinyl)thio]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.08 Ų | RDKit |
| LogP | 1.27014 | RDKit |
| 1.2701 | RDKit | |
| 1.17 | chempirical lib | |
| Molar Refractivity | 49.865800000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 198.04629856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 198.25 g/mol. Edit any field — others recompute live.
