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2-Mercapto-5-Heptyloxadiazole
CAS: 66473-10-7 | C9H16N2OS
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
66473-10-7
Molecular Formula:
C9H16N2OS
Molecular Mass:
200.31 g/mol
Names and Synonyms:
2-Mercapto-5-Heptyloxadiazole
1,3,4-Oxadiazole-2(3H)-thione, 5-heptyl-
Δ2-1,3,4-Oxadiazoline-5-thione, 2-heptyl-
5-Heptyl-1,3,4-oxadiazole-2(3H)-thione
2-Mercapto-5-heptyloxadiazole
2-Mercapto-5-heptyl-1,3,4-oxadiazole
2-(1-Heptyl)-5-mercapto-1,3,4-oxadiazole
5-Heptyl-1,3,4-oxadiazole-2-thiol
Identifiers:
SMILES:
CCCCCCCc1nnc(S)o1
InChI:
InChI=1S/C9H16N2OS/c1-2-3-4-5-6-7-8-10-11-9(13)12-8/h2-7H2,1H3,(H,11,13)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.31 g/mol | CAS Common Chemistry |
| 200.30700000000002 g/mol | RDKit | |
| 200.098334132 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 54.013000000000034 | RDKit |
