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Molecule
1,2-Benzenediamine, 4-(Propylthio)-, Hydrochloride (1:?)
CAS: 57780-76-4 · C9H15ClN2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57780-76-4
- Molecular Formula
- C9H15ClN2S
- Molecular Mass
- 218.75 g/mol
Identifiers
CAS Registry Number
57780-76-4
SMILES
CCCSc1ccc(N)c(N)c1.Cl
InChI Key
WEXOIPBOPIVXDZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H14N2S.ClH/c1-2-5-12-7-3-4-8(10)9(11)6-7;/h3-4,6H,2,5,10-11H2,1H3;1H
Names and Synonyms
- 1,2-Benzenediamine, 4-(Propylthio)-, Hydrochloride (1:?) Systematic Name
- 1,2-Benzenediamine, 4-(propylthio)-, hydrochloride (1:?) Synonym
- 1,2-Benzenediamine, 4-(propylthio)-, hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.75 g/mol | CAS Common Chemistry |
| 218.75299999999996 g/mol | RDKit | |
| 218.753 g/mol | RDKit | |
| 220.636 g/mol | chempirical lib | |
| Canonical SMILES | Cl.S(C1=CC=C(N)C(N)=C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N2S.ClH/c1-2-5-12-7-3-4-8(10)9(11)6-7;/h3-4,6H,2,5,10-11H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=WEXOIPBOPIVXDZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Benzenediamine, 4-(propylthio)-, hydrochloride (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 2.7749 | RDKit |
| 2.63 | chempirical lib | |
| Molar Refractivity | 63.52980000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 218.06444716 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
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MW = 218.75 g/mol. Edit any field — others recompute live.
