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Thietane
CAS: 287-27-4 | C3H6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
287-27-4
Molecular Formula:
C3H6S
Molecular Mass:
74.15 g/mol
Names and Synonyms:
Thietane
Thietane
Trimethylene sulfide
Propane, 1,3-epithio-
Thiacyclobutane
NSC 56443
Identifiers:
SMILES:
C1CSC1
InChI:
InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2
Key Properties
Boiling Point
95 °C
CAS Common Chemistry
Melting Point
-73.2 °C
CAS Common Chemistry
Density
1.03 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 | 74.15 g/mol | CAS Common Chemistry |
| 74.148 g/mol | RDKit | |
| 74.019021192 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0284 g/cm3 @ Temp: 23 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thietane | CAS Common Chemistry |
| Boiling Point | 95 °C | CAS Common Chemistry |
| Canonical SMILES | S1CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XSROQCDVUIHRSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -73.2 °C | CAS Common Chemistry |
| Name | Thietane | CAS Common Chemistry |
| Heavy Atom Count | 4 | 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 | 1.1233 | RDKit |
| Molar Refractivity | 21.941999999999993 | RDKit |
