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1,4-Oxathiane
CAS: 15980-15-1 | C4H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15980-15-1
Molecular Formula:
C4H8OS
Molecular Mass:
104.17 g/mol
Names and Synonyms:
1,4-Oxathiane
1,4-Oxathiane
1,4-Oxathiin, 2,3,5,6-tetrahydro-
1,4-Thioxane
p-Thioxane
1-Oxa-4-thiacyclohexane
1-Thia-4-oxacyclohexane
NSC 49179
Identifiers:
SMILES:
C1CSCCO1
InChI:
InChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2
Key Properties
Boiling Point
147 °C
CAS Common Chemistry
Melting Point
30 °C
CAS Common Chemistry
Density
1.12 g/cm³
CAS Common Chemistry
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 | 104.17 g/mol | CAS Common Chemistry |
| 104.17399999999999 g/mol | RDKit | |
| 104.029585876 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.11775 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,4-Oxathiane | CAS Common Chemistry |
| Boiling Point | 147 °C | CAS Common Chemistry |
| Canonical SMILES | O1CCSCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JBYHSSAVUBIJMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | 1,4-Oxathiane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 0.7498 | RDKit |
| Molar Refractivity | 28.14399999999999 | RDKit |
