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Molecule
Methyl Propyl Sulfide
CAS: 3877-15-4 · C4H10S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3877-15-4
- Molecular Formula
- C4H10S
- Molecular Mass
- 90.19 g/mol
Identifiers
CAS Registry Number
3877-15-4
SMILES
CCCSC
InChI Key
ZOASGOXWEHUTKZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3
Names and Synonyms
- Methyl Propyl Sulfide Synonym
- Propane, 1-(methylthio)- Synonym
- Sulfide, methyl propyl Synonym
- Methyl propyl sulfide Synonym
- 2-Thiapentane Synonym
- Propyl methyl sulfide Synonym
- 1-(Methylthio)propane Synonym
- Methyl n-propyl sulfide Synonym
- 1-(Methylsulfanyl)propane Synonym
- 1-Methylsulfanylpropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.19 g/mol | CAS Common Chemistry |
| 90.19099999999999 g/mol | RDKit | |
| 90.191 g/mol | RDKit | |
| 90.184 g/mol | chempirical lib | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8438 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 95.6 °C | CAS Common Chemistry |
| Canonical SMILES | S(C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOASGOXWEHUTKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -113 °C | CAS Common Chemistry |
| Name | Methyl propyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.7593999999999999 | RDKit |
| 1.7594 | RDKit | |
| Molar Refractivity | 28.672999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 90.05032132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 90.19 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10S.
