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3-(Methylthio)Propylamine
CAS: 4104-45-4 | C4H11NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4104-45-4
Molecular Formula:
C4H11NS
Molecular Weight:
105.20600000000002 g/mol
Names and Synonyms:
3-(Methylthio)Propylamine
3-Methylsulfanylpropan-1-amine
3-(Methylsulfanyl)propylamine
3-Methylsulfanyl-1-propylamine
3-(Methylthio)-1-propylamine
1-Amino-3-(methylthio)propane
3-Aminopropyl methyl sulfide
3-(Methylthio)propylamine
3-(Methylmercapto)propylamine
3-(Methylthio)-1-propanamine
Propylamine, 3-(methylthio)-
1-Propanamine, 3-(methylthio)-
S-Methylhomocysteamine
Identifiers:
SMILES:
CSCCCN
InChI:
InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 105.21 g/mol | Legacy Database |
| cas-boiling-point | 170 °C None | Legacy Database |
| cas-canonical-smile | S(C)CCCN None | Legacy Database |
| cas-inchi | InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KKYSBGWCYXYOHA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-(Methylthio)propylamine None | Legacy Database |
| LogP | 0.6982 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 105.20600000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 105.06122035199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.05339999999999 | RDKit |
