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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 Weight:
120.221 g/mol
Names and Synonyms:
2,2′-Thiobis[Ethanamine]
2-[(2-Aminoethyl)sulfanyl]ethan-1-amine
2-(2-Aminoethylthio)ethanamine
NSC 203144
3-Thia-1,5-diaminopentane
3-Thia-1,5-pentanediamine
1,7-Diaza-4-thiaheptane
2,2′-Thiodiethylamine
Lanthionamine
2,2′-Thiobis[ethylamine]
1,5-Diamino-3-thiapentane
3-Thiacadaverine
Bis(2-aminoethyl) sulfide
Monoethanolamine sulfide
Bis(β-aminoethyl) sulfide
β,β′-Diaminodiethyl sulfide
2,2′-Thiobis[ethanamine]
Ethylamine, 2,2′-thiobis-
Ethanamine, 2,2′-thiobis-
2-(2-Aminoethylsulfanyl)ethanamine
Identifiers:
SMILES:
NCCSCCN
InChI:
InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2
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 | 120.22 g/mol | Legacy Database |
| density | 1.05 g/cm³ | Legacy Database |
| cas-boiling-point | 130-131 °C @ Press: 22 Torr None | Legacy Database |
| cas-canonical-smile | S(CCN)CCN None | Legacy Database |
| cas-density | 1.051 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=JONTXEXBTWSUKE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 0.5-1.5 °C None | Legacy Database |
| cas-name | 2,2′-Thiobis[ethanamine] None | Legacy Database |
| LogP | -0.36299999999999993 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.221 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.07211938399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.04 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.4338 | RDKit |
