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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 Weight:
74.148 g/mol
Names and Synonyms:
Thietane
Common Name
NSC 56443
Synonym
Thiacyclobutane
Synonym
Propane, 1,3-epithio-
Synonym
Trimethylene sulfide
Synonym
Thietane
Synonym
Identifiers:
SMILES:
C1CSC1
InChI:
InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
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| Shift (ppm) | DEPT | Assignment |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 74.148 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 74.019021192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1233 | RDKit |
| molecular_mass | 74.15 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Thietane None | Legacy Database |
| cas-boiling-point | 95 °C None | Legacy Database |
| cas-canonical-smile | S1CCC1 None | Legacy Database |
| cas-density | 1.0284 g/cm3 @ Temp: 23 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=XSROQCDVUIHRSI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -73.2 °C None | Legacy Database |
| cas-name | Thietane None | Legacy Database |
| wikipedia-name | Thietane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.941999999999993 | RDKit |