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Molecule
Menazon
CAS: 78-57-9 · C6H12N5O2PS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78-57-9
- Molecular Formula
- C6H12N5O2PS2
- Molecular Mass
- 281.30 g/mol
Identifiers
CAS Registry Number
78-57-9
SMILES
COP(=S)(OC)SCc1nc(=N)[nH]c(=N)[nH]1
InChI Key
SUYHYHLFUHHVJQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H12N5O2PS2/c1-12-14(15,13-2)16-3-4-9-5(7)11-6(8)10-4/h3H2,1-2H3,(H4,7,8,9,10,11)
Names and Synonyms
- Menazon Common Name
- Phosphorodithioic acid, S-[(4,6-diamino-1,3,5-triazin-2-yl)methyl] O,O-dimethyl ester Synonym
- Phosphorodithioic acid, S-[(4,6-diamino-s-triazin-2-yl)methyl] O,O-dimethyl ester Synonym
- PP.175 Synonym
- R 15,175 Synonym
- Azidithion Synonym
- 2,4-Diamino-6-dimethoxyphosphinothionylthiomethyl-s-triazine Synonym
- S-[(4,6-Diamino-s-triazine-2-yl)methyl] O,O-dimethyl phosphorodithioate Synonym
- S-(4,6-Diamino-1,3,5-triazin-2-ylmethyl) O,O-dimethyl phosphorodithioate Synonym
- S-(4,6-Diamino-1,3,5-triazin-2-ylmethyl) dimethyl phosphorothiolothionate Synonym
- O,O-Dimethyl S-(4,6-diamino-s-triazin-2-ylmethyl)phosphorodithioate Synonym
- O,O-Dimethyl S-(4,6-diamino-1,3,5-triazin-2-yl)methyl phosphorothiolothionate Synonym
- Menazon Synonym
- Sayfos Synonym
- Sayphos Synonym
- S-[(4,6-Diamino-s-triazin-2-yl)methyl]-O,O-dimethyl phosphorodithioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.30 g/mol | CAS Common Chemistry |
| 281.30299999999994 g/mol | RDKit | |
| 281.303 g/mol | RDKit | |
| 281.289 g/mol | chempirical lib | |
| Canonical SMILES | S=P(OC)(OC)SCC=1N=C(N=C(N1)N)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N5O2PS2/c1-12-14(15,13-2)16-3-4-9-5(7)11-6(8)10-4/h3H2,1-2H3,(H4,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SUYHYHLFUHHVJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164-166 °C | CAS Common Chemistry |
| Name | Menazon | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 110.63 Ų | RDKit |
| LogP | 0.4472400000000001 | RDKit |
| 0.4472 | RDKit | |
| Molar Refractivity | 64.2458 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 281.01700325400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 281.30 g/mol. Edit any field — others recompute live.
