Back to Search
Molecule
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 Mass
- 105.21 g/mol
Identifiers
CAS Registry Number
4104-45-4
SMILES
CSCCCN
InChI Key
KKYSBGWCYXYOHA-UHFFFAOYSA-N
InChI
InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3
Names and Synonyms
- 3-(Methylthio)Propylamine Systematic Name
- S-Methylhomocysteamine Synonym
- 1-Propanamine, 3-(methylthio)- Synonym
- Propylamine, 3-(methylthio)- Synonym
- 3-(Methylthio)-1-propanamine Synonym
- 3-(Methylmercapto)propylamine Synonym
- 3-(Methylthio)propylamine Synonym
- 3-Aminopropyl methyl sulfide Synonym
- 1-Amino-3-(methylthio)propane Synonym
- 3-(Methylthio)-1-propylamine Synonym
- 3-Methylsulfanyl-1-propylamine Synonym
- 3-(Methylsulfanyl)propylamine Synonym
- 3-Methylsulfanylpropan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 105.21 g/mol | CAS Common Chemistry |
| 105.20600000000002 g/mol | RDKit | |
| 105.206 g/mol | RDKit | |
| 105.199 g/mol | chempirical lib | |
| Boiling Point | 170 °C | CAS Common Chemistry |
| Canonical SMILES | S(C)CCCN | CAS Common Chemistry |
| InChI | InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KKYSBGWCYXYOHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Methylthio)propylamine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 0.6982 | RDKit |
| Molar Refractivity | 32.05339999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 105.06122035199999 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
Convert
Quick conversion
MW = 105.21 g/mol. Edit any field — others recompute live.
