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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
Names and Synonyms:
2,2′-Thiobis[Ethanamine]
2-(2-Aminoethylsulfanyl)ethanamine
Ethanamine, 2,2′-thiobis-
Ethylamine, 2,2′-thiobis-
2,2′-Thiobis[ethanamine]
β,β′-Diaminodiethyl sulfide
Bis(β-aminoethyl) sulfide
Monoethanolamine sulfide
Bis(2-aminoethyl) sulfide
3-Thiacadaverine
1,5-Diamino-3-thiapentane
2,2′-Thiobis[ethylamine]
Lanthionamine
2,2′-Thiodiethylamine
1,7-Diaza-4-thiaheptane
3-Thia-1,5-pentanediamine
3-Thia-1,5-diaminopentane
NSC 203144
2-(2-Aminoethylthio)ethanamine
2-[(2-Aminoethyl)sulfanyl]ethan-1-amine
Identifiers:
SMILES:
NCCSCCN
InChI:
InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2
Key Properties
Boiling Point
130-131 °C @ Press: 22 Torr
CAS Common Chemistry
Melting Point
0.5-1.5 °C
CAS Common Chemistry
Density
1.05 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.22 g/mol | CAS Common Chemistry |
| 120.221 g/mol | RDKit | |
| 120.07211938399999 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.051 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 130-131 °C @ Press: 22 Torr | 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 |
| Molar Refractivity | 35.4338 | RDKit |
