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Molecule
2-Mercapto-5-Heptyloxadiazole
CAS: 66473-10-7 · C9H16N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 66473-10-7
- Molecular Formula
- C9H16N2OS
- Molecular Mass
- 200.31 g/mol
Identifiers
CAS Registry Number
66473-10-7
SMILES
CCCCCCCc1nnc(S)o1
InChI Key
XDBMHZSJUYNNQP-UHFFFAOYSA-N
InChI
InChI=1S/C9H16N2OS/c1-2-3-4-5-6-7-8-10-11-9(13)12-8/h2-7H2,1H3,(H,11,13)
Names and Synonyms
- 2-Mercapto-5-Heptyloxadiazole Synonym
- 1,3,4-Oxadiazole-2(3H)-thione, 5-heptyl- Synonym
- Δ2-1,3,4-Oxadiazoline-5-thione, 2-heptyl- Synonym
- 5-Heptyl-1,3,4-oxadiazole-2(3H)-thione Synonym
- 2-Mercapto-5-heptyloxadiazole Synonym
- 2-Mercapto-5-heptyl-1,3,4-oxadiazole Synonym
- 2-(1-Heptyl)-5-mercapto-1,3,4-oxadiazole Synonym
- 5-Heptyl-1,3,4-oxadiazole-2-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.31 g/mol | CAS Common Chemistry |
| 200.30700000000002 g/mol | RDKit | |
| 200.307 g/mol | RDKit | |
| 200.3 g/mol | chempirical lib | |
| Canonical SMILES | S=C1OC(=NN1)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16N2OS/c1-2-3-4-5-6-7-8-10-11-9(13)12-8/h2-7H2,1H3,(H,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XDBMHZSJUYNNQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Mercapto-5-heptyloxadiazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.92 Ų | RDKit |
| LogP | 2.871200000000002 | RDKit |
| 2.8712 | RDKit | |
| Molar Refractivity | 54.013000000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 200.098334132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 200.31 g/mol. Edit any field — others recompute live.
