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Molecule
2,2′-Thiobis[Ethanamine]
CAS: 871-76-1 · C4H12N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 871-76-1
- Molecular Formula
- C4H12N2S
- Molecular Mass
- 120.22 g/mol
Identifiers
CAS Registry Number
871-76-1
SMILES
NCCSCCN
InChI Key
JONTXEXBTWSUKE-UHFFFAOYSA-N
InChI
InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2
Names and Synonyms
- 2,2′-Thiobis[Ethanamine] Systematic Name
- 2-(2-Aminoethylsulfanyl)ethanamine Synonym
- Ethanamine, 2,2′-thiobis- Synonym
- Ethylamine, 2,2′-thiobis- Synonym
- 2,2′-Thiobis[ethanamine] Synonym
- β,β′-Diaminodiethyl sulfide Synonym
- Bis(β-aminoethyl) sulfide Synonym
- Monoethanolamine sulfide Synonym
- Bis(2-aminoethyl) sulfide Synonym
- 3-Thiacadaverine Synonym
- 1,5-Diamino-3-thiapentane Synonym
- 2,2′-Thiobis[ethylamine] Synonym
- Lanthionamine Synonym
- 2,2′-Thiodiethylamine Synonym
- 1,7-Diaza-4-thiaheptane Synonym
- 3-Thia-1,5-pentanediamine Synonym
- 3-Thia-1,5-diaminopentane Synonym
- NSC 203144 Synonym
- 2-(2-Aminoethylthio)ethanamine Synonym
- 2-[(2-Aminoethyl)sulfanyl]ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.22 g/mol | CAS Common Chemistry |
| 120.221 g/mol | RDKit | |
| 120.214 g/mol | chempirical lib | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.051 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | S(CCN)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JONTXEXBTWSUKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 0.5-1.5 °C | CAS Common Chemistry |
| Name | 2,2′-Thiobis[ethanamine] | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | -0.36299999999999993 | RDKit |
| -0.363 | RDKit | |
| Molar Refractivity | 35.4338 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 120.07211938399999 g/mol | RDKit |
| Boiling Point | 130-131 °C @ 22 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 120.22 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
