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Molecule
Thiane
CAS: 1613-51-0 · C5H10S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1613-51-0
- Molecular Formula
- C5H10S
- Molecular Mass
- 102.20 g/mol
Identifiers
CAS Registry Number
1613-51-0
SMILES
C1CCSCC1
InChI Key
YPWFISCTZQNZAU-UHFFFAOYSA-N
InChI
InChI=1S/C5H10S/c1-2-4-6-5-3-1/h1-5H2
Names and Synonyms
- Thiane Common Name
- 2H-Thiopyran, tetrahydro- Synonym
- Thiopyran, tetrahydro- Synonym
- Thiapyran, tetrahydro- Synonym
- Tetrahydro-2H-thiopyran Synonym
- Pentamethylene sulfide Synonym
- Penthiophane Synonym
- Tetrahydrothiopyran Synonym
- Thiacyclohexane Synonym
- Thiane Synonym
- Tetrahydrothiapyran Synonym
- NSC 9459 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.20 g/mol | CAS Common Chemistry |
| 102.202 g/mol | RDKit | |
| 102.195 g/mol | chempirical lib | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9943 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiane | CAS Common Chemistry |
| Boiling Point | 141.8 °C | CAS Common Chemistry |
| Canonical SMILES | S1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H10S/c1-2-4-6-5-3-1/h1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YPWFISCTZQNZAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 19 °C | CAS Common Chemistry |
| Name | Tetrahydrothiopyran | CAS Common Chemistry |
| Thiane | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.9035 | RDKit |
| Molar Refractivity | 31.175999999999988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 102.05032132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 102.20 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10S.
