Back to Search
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 Mass:
102.20 g/mol
Names and Synonyms:
Thiane
2H-Thiopyran, tetrahydro-
Thiopyran, tetrahydro-
Thiapyran, tetrahydro-
Tetrahydro-2H-thiopyran
Pentamethylene sulfide
Penthiophane
Tetrahydrothiopyran
Thiacyclohexane
Thiane
Tetrahydrothiapyran
NSC 9459
Identifiers:
SMILES:
C1CCSCC1
InChI:
InChI=1S/C5H10S/c1-2-4-6-5-3-1/h1-5H2
Key Properties
Boiling Point
141.8 °C
CAS Common Chemistry
Melting Point
19 °C
CAS Common Chemistry
Density
0.99 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 | 102.20 g/mol | CAS Common Chemistry |
| 102.202 g/mol | RDKit | |
| 102.05032132 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9943 g/cm3 @ Temp: 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 | RDKit |
