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Thiane
CAS: 1613-51-0 | C5H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1613-51-0
Molecular Formula:
C5H10S
Molecular Weight:
102.202 g/mol
Names and Synonyms:
Thiane
Tetrahydrothiopyran
2H-Thiopyran, tetrahydro-
NSC 9459
Tetrahydrothiapyran
Thiane
Thiopyran, tetrahydro-
Thiacyclohexane
Pentamethylene sulfide
Penthiophane
Tetrahydro-2H-thiopyran
Thiapyran, tetrahydro-
Identifiers:
SMILES:
C1CCSCC1
InChI:
InChI=1S/C5H10S/c1-2-4-6-5-3-1/h1-5H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 102.202 g/mol | RDKit |
| Exact | Exact Molecular Weight | 102.05032132 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Physical Properties | LogP | 1.9035 | RDKit |
| molecular_mass | 102.20 g/mol | Legacy Database | |
| density | 0.99 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Thiane | Legacy Database | |
| cas-boiling-point | 141.8 °C | Legacy Database | |
| cas-canonical-smile | S1CCCCC1 | Legacy Database | |
| cas-density | 0.9943 g/cm3 @ Temp: 18 °C | Legacy Database | |
| cas-inchi | InChI=1S/C5H10S/c1-2-4-6-5-3-1/h1-5H2 | Legacy Database | |
| cas-inchi-key | InChIKey=YPWFISCTZQNZAU-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 19 °C | Legacy Database | |
| cas-name | Tetrahydrothiopyran | Legacy Database | |
| wikipedia-name | Thiane | Legacy Database | |
| Molar | Molar Refractivity | 31.175999999999988 | RDKit |
