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Methyl Propyl Sulfide
CAS: 3877-15-4 | C4H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3877-15-4
Molecular Formula:
C4H10S
Molecular Weight:
90.19099999999999 g/mol
Names and Synonyms:
Methyl Propyl Sulfide
Propane, 1-(methylthio)-
Sulfide, methyl propyl
Methyl propyl sulfide
2-Thiapentane
Propyl methyl sulfide
1-(Methylthio)propane
Methyl n-propyl sulfide
1-(Methylsulfanyl)propane
1-Methylsulfanylpropane
Identifiers:
SMILES:
CCCSC
InChI:
InChI=1S/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 90.19099999999999 g/mol | RDKit |
| Exact | Exact Molecular Weight | 90.05032132 g/mol | RDKit |
| Heavy | Heavy Atom Count | 5 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Physical Properties | LogP | 1.7593999999999999 | RDKit |
| molecular_mass | 90.19 g/mol | Legacy Database | |
| density | 0.84 g/cm³ | Legacy Database | |
| cas-boiling-point | 95.6 °C | Legacy Database | |
| cas-canonical-smile | S(C)CCC | Legacy Database | |
| cas-density | 0.8438 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=ZOASGOXWEHUTKZ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -113 °C | Legacy Database | |
| cas-name | Methyl propyl sulfide | Legacy Database | |
| Molar | Molar Refractivity | 28.672999999999988 | RDKit |
