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Molecule
S-(4,6-Dimethyl-2-Pyrimidinyl) O-(Phenylmethyl) Carbonothioate
CAS: 42116-21-2 · C14H14N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42116-21-2
- Molecular Formula
- C14H14N2O2S
- Molecular Mass
- 274.34 g/mol
Identifiers
CAS Registry Number
42116-21-2
SMILES
Cc1cc(C)nc(SC(=O)OCc2ccccc2)n1
InChI Key
DGAUFTRWMCEXLW-UHFFFAOYSA-N
InChI
InChI=1S/C14H14N2O2S/c1-10-8-11(2)16-13(15-10)19-14(17)18-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
Names and Synonyms
- S-(4,6-Dimethyl-2-Pyrimidinyl) O-(Phenylmethyl) Carbonothioate Systematic Name
- Carbonothioic acid, S-(4,6-dimethyl-2-pyrimidinyl) O-(phenylmethyl) ester Synonym
- S-(4,6-Dimethyl-2-pyrimidinyl) O-(phenylmethyl) carbonothioate Synonym
- (Phenylmethyl) (4,6-dimethylpyrimidin-2-yl)sulfanylmethanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.34 g/mol | CAS Common Chemistry |
| 274.34499999999997 g/mol | RDKit | |
| 274.345 g/mol | RDKit | |
| 274.338 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)SC=2N=C(C=C(N2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14N2O2S/c1-10-8-11(2)16-13(15-10)19-14(17)18-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DGAUFTRWMCEXLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | S-(4,6-Dimethyl-2-pyrimidinyl) O-(phenylmethyl) carbonothioate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.08 Ų | RDKit |
| LogP | 3.5223400000000025 | RDKit |
| 3.5223 | RDKit | |
| Molar Refractivity | 73.99000000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 274.077598688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| 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 = 274.34 g/mol. Edit any field — others recompute live.
