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Molecule
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
Identifiers
CAS Registry Number
287-27-4
SMILES
C1CSC1
InChI Key
XSROQCDVUIHRSI-UHFFFAOYSA-N
InChI
InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2
Names and Synonyms
- Thietane Common Name
- Thietane Synonym
- Trimethylene sulfide Synonym
- Propane, 1,3-epithio- Synonym
- Thiacyclobutane Synonym
- NSC 56443 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 74.15 g/mol | CAS Common Chemistry |
| 74.148 g/mol | RDKit | |
| 74.141 g/mol | chempirical lib | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0284 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 74.019021192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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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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MW = 74.15 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6S.
