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Propylene Sulfide
CAS: 1072-43-1 | C3H6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1072-43-1
Molecular Formula:
C3H6S
Molecular Weight:
74.148 g/mol
Names and Synonyms:
Propylene Sulfide
Common Name
NSC 48100
Synonym
NSC 36643
Synonym
R,S-Propylene sulfide
Synonym
dl-Propylene sulfide
Synonym
1,2-Propylene sulfide
Synonym
Epithiopropane
Synonym
Methylthiirane
Synonym
1,2-Epithiopropane
Synonym
Propylene episulfide
Synonym
Propene sulfide
Synonym
Propylene sulfide
Synonym
2-Methylthiirane
Synonym
Thiirane, methyl-
Synonym
Propane, 1,2-epithio-
Synonym
Thiirane, 2-methyl-
Synonym
Identifiers:
SMILES:
CC1CS1
InChI:
InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 74.15 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| cas-boiling-point | 72.5 °C None | Legacy Database |
| cas-canonical-smile | S1CC1C None | Legacy Database |
| cas-density | 0.9588 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MBNVSWHUJDDZRH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -91 °C None | Legacy Database |
| cas-name | Propylene sulfide None | Legacy Database |
| LogP | 1.1217000000000001 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.91999999999999 | RDKit |