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Molecule
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
Identifiers
CAS Registry Number
1072-43-1
SMILES
CC1CS1
InChI Key
MBNVSWHUJDDZRH-UHFFFAOYSA-N
InChI
InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3
Names and Synonyms
- Propylene Sulfide Common Name
- Thiirane, 2-methyl- Synonym
- Propane, 1,2-epithio- Synonym
- Thiirane, methyl- Synonym
- 2-Methylthiirane Synonym
- Propylene sulfide Synonym
- Propene sulfide Synonym
- Propylene episulfide Synonym
- 1,2-Epithiopropane Synonym
- Methylthiirane Synonym
- Epithiopropane Synonym
- 1,2-Propylene sulfide Synonym
- dl-Propylene sulfide Synonym
- R,S-Propylene sulfide Synonym
- NSC 36643 Synonym
- NSC 48100 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 | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9588 g/cm3 @ 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 |
| 1.1217 | RDKit | |
| Molar Refractivity | 21.91999999999999 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
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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.
External Resources
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Quick conversion
MW = 74.15 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6S.
