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Molecule
3-(Propylthio)-1-Propene
CAS: 27817-67-0 · C6H12S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27817-67-0
- Molecular Formula
- C6H12S
- Molecular Mass
- 116.23 g/mol
Identifiers
CAS Registry Number
27817-67-0
SMILES
C=CCSCCC
InChI Key
JMLIYQJQKZYHDQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3
Names and Synonyms
- 3-(Propylthio)-1-Propene Systematic Name
- 1-Propene, 3-(propylthio)- Synonym
- Sulfide, allyl propyl Synonym
- 3-(Propylthio)-1-propene Synonym
- Allyl propyl sulfide Synonym
- Propyl allyl sulfide Synonym
- 2-Propenyl propyl sulfide Synonym
- Allyl n-propyl sulfide Synonym
- NSC 164926 Synonym
- 1-Prop-2-enylsulfanylpropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.23 g/mol | CAS Common Chemistry |
| 116.22899999999998 g/mol | RDKit | |
| 116.229 g/mol | RDKit | |
| 116.222 g/mol | chempirical lib | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8642 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | S(CC=C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JMLIYQJQKZYHDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Propylthio)-1-propene | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.3156 | RDKit |
| Molar Refractivity | 37.813 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 116.065971384 g/mol | RDKit |
| Boiling Point | 66-69 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 116.23 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
