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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 Mass:
74.15 g/mol
Names and Synonyms:
Propylene Sulfide
Thiirane, 2-methyl-
Propane, 1,2-epithio-
Thiirane, methyl-
2-Methylthiirane
Propylene sulfide
Propene sulfide
Propylene episulfide
1,2-Epithiopropane
Methylthiirane
Epithiopropane
1,2-Propylene sulfide
dl-Propylene sulfide
R,S-Propylene sulfide
NSC 36643
NSC 48100
Identifiers:
SMILES:
CC1CS1
InChI:
InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3
Key Properties
Boiling Point
72.5 °C
CAS Common Chemistry
Melting Point
-91 °C
CAS Common Chemistry
Density
0.96 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 | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9588 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 72.5 °C | CAS Common Chemistry |
| Canonical SMILES | S1CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MBNVSWHUJDDZRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -91 °C | CAS Common Chemistry |
| Name | Propylene sulfide | 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 | 1.1217000000000001 | RDKit |
| Molar Refractivity | 21.91999999999999 | RDKit |
