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Molecule
5-[[(2-Aminoethyl)Thio]Methyl]-N,N-Dimethyl-2-Furanmethanamine
CAS: 66356-53-4 · C10H18N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66356-53-4
- Molecular Formula
- C10H18N2OS
- Molecular Mass
- 214.33 g/mol
Identifiers
CAS Registry Number
66356-53-4
SMILES
CN(C)Cc1ccc(CSCCN)o1
InChI Key
JFGCGQJHMUYGLU-UHFFFAOYSA-N
InChI
InChI=1S/C10H18N2OS/c1-12(2)7-9-3-4-10(13-9)8-14-6-5-11/h3-4H,5-8,11H2,1-2H3
Names and Synonyms
- 5-[[(2-Aminoethyl)Thio]Methyl]-N,N-Dimethyl-2-Furanmethanamine Synonym
- 2-Furanmethanamine, 5-[[(2-aminoethyl)thio]methyl]-N,N-dimethyl- Synonym
- 5-[[(2-Aminoethyl)thio]methyl]-N,N-dimethyl-2-furanmethanamine Synonym
- 2-[[5-[(Dimethylamino)methyl]-2-furyl]methylsulfanyl]ethanamine Synonym
- 2-[[5-[(Dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.33 g/mol | CAS Common Chemistry |
| 214.33399999999995 g/mol | RDKit | |
| 214.334 g/mol | RDKit | |
| 214.327 g/mol | chempirical lib | |
| Boiling Point | 130-137 °C | CAS Common Chemistry |
| Canonical SMILES | O1C(=CC=C1CN(C)C)CSCCN | CAS Common Chemistry |
| InChI | InChI=1S/C10H18N2OS/c1-12(2)7-9-3-4-10(13-9)8-14-6-5-11/h3-4H,5-8,11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JFGCGQJHMUYGLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-[[(2-Aminoethyl)thio]methyl]-N,N-dimethyl-2-furanmethanamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.4 Ų | RDKit |
| LogP | 1.5331000000000001 | RDKit |
| 1.5331 | RDKit | |
| Molar Refractivity | 61.31540000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 214.113984196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 214.33 g/mol. Edit any field — others recompute live.
