SODIUM 2-(5-SULFIDO-1H-TETRAZOL-1-YL)ACETATE
- Iupac Name：disodium;2-(5-sulfidotetrazol-1-yl)acetate
- CAS No.: 61336-49-0
- Molecular Weight：204.11812
- Modify Date.: 2022-12-08 18:31
1. Names and Identifiers
- 1.1 Name
- SODIUM 2-(5-SULFIDO-1H-TETRAZOL-1-YL)ACETATE
- 1.2 Synonyms
1H-Tetrazole-1-aceticacid, 2,5-dihydro-5-thioxo-, sodium salt (1:2) 2-(5-sulfidotetrazol-1-yl)acetate Disodium 5-sulfido-1H-tetrazole-1-acetate disodium 5-sulphido-1H-tetrazole-1-acetate
- 1.3 CAS No.
- 61336-49-0
- 1.4 CID
- 11970533
- 1.5 EINECS(EC#)
- 262-711-4
- 1.6 Molecular Formula
- C3H2N4Na2O2S (isomer)
- 1.7 Inchi
- VSGXNBCISIILEO-UHFFFAOYSA-L
- 1.8 InChIkey
- VSGXNBCISIILEO-UHFFFAOYSA-L
- 1.9 Canonical Smiles
- [Na+].[Na+].[O-]C(=O)CN1N=NN=C1[S-]
- 1.10 Isomers Smiles
- [Na+].[Na+].[O-]C(=O)CN1N=NN=C1[S-]
2. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
3. Computational chemical data
- Molecular Weight: 204.11812g/mol
- Molecular Formula: C3H2N4Na2O2S
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 203.96938506
- Monoisotopic Mass: 203.96938506
- Complexity: 137
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Topological Polar Surface Area: 84.7
- Heavy Atom Count: 12
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 3
- CACTVS Substructure Key Fingerprint: AAADcQBDsDBAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQIAAAAAADBgAQBGAYIAAAqAACQLAAAEAMAgIAVQACIAACCAAAACCAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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