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Molecule
O-(1,1-Dimethylethyl) S-(4,6-Dimethyl-2-Pyrimidinyl) Carbonothioate
CAS: 41840-28-2 · C11H16N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 41840-28-2
- Molecular Formula
- C11H16N2O2S
- Molecular Mass
- 240.33 g/mol
Identifiers
CAS Registry Number
41840-28-2
SMILES
Cc1cc(C)nc(SC(=O)OC(C)(C)C)n1
InChI Key
POTDIELOEHTPJN-UHFFFAOYSA-N
InChI
InChI=1S/C11H16N2O2S/c1-7-6-8(2)13-9(12-7)16-10(14)15-11(3,4)5/h6H,1-5H3
Names and Synonyms
- O-(1,1-Dimethylethyl) S-(4,6-Dimethyl-2-Pyrimidinyl) Carbonothioate Systematic Name
- Carbonothioic acid, O-(1,1-dimethylethyl) S-(4,6-dimethyl-2-pyrimidinyl) ester Synonym
- O-(1,1-Dimethylethyl) S-(4,6-dimethyl-2-pyrimidinyl) carbonothioate Synonym
- S-tert-Butoxycarbonyl-4,6-dimethyl-2-thiopyrimidine Synonym
- 2-(tert-Butoxycarbonylthio)-4,6-dimethylpyrimidine Synonym
- B 1089 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.33 g/mol | CAS Common Chemistry |
| 240.32799999999997 g/mol | RDKit | |
| 240.328 g/mol | RDKit | |
| 240.321 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)SC=1N=C(C=C(N1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2O2S/c1-7-6-8(2)13-9(12-7)16-10(14)15-11(3,4)5/h6H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=POTDIELOEHTPJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | O-(1,1-Dimethylethyl) S-(4,6-dimethyl-2-pyrimidinyl) carbonothioate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.08 Ų | RDKit |
| LogP | 3.1206400000000016 | RDKit |
| 3.1206 | RDKit | |
| Molar Refractivity | 63.59700000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 240.093248752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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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 = 240.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16N2O2S.
