Basic information
- CAS
10359-57-6- Standard SMILES
CC1([N+](=O)[O-])C(O)S(=O)C1O- InChIKey
QYTRQJVRZWHUCU-UHFFFAOYSA-N- Molecular formula
- C4H7NO5S
- Average molar mass
- 181.17 g/mol
- Monoisotopic mass
- 181.0044935
Names & identifiers
- Preferred name
- 1,3-Propanediol, 2-methyl-2-nitro-, cyclic sulfite
- IUPAC
- 3-methyl-3-nitro-1-oxothietane-2,4-diol
- English name
- 4-Methyl-4-nitro-1,3,2-dioxathiane 2-oxide
- Molecular formula
- C4H7NO5S
- Molecular weight
- 181.17
Names & synonyms
10359-57-61,3-Propanediol, 2-methyl-2-nitro-, cyclic sulfiteRefChem:10530724-Methyl-4-nitro-1,3,2-dioxathiane 2-oxide3-methyl-3-nitro-1-oxothietane-2,4-diol2-Nitro-2-methyl trimethylene sulfiteUSAF CS-399DTXSID709084882,4-Dihydroxy-3-methyl-3-nitro-1lambda~4~-thietan-1-one5-methyl-5-nitro-[1,3,2]dioxathiane 2-oxide1,3,2-Dioxathiane, 5-methyl-5-nitro-, 2-oxide
Database identifiers
- CAS
10359-57-6- PubChem CID
- 112031
- DTXSID
DTXSID70908488
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 211
Physicochemical properties
- Melting point
- 110 · 110-112 °C(Solv: ethanol (64-17-5))
- Boiling point
- 234 °C · 234 °C(Press: 575 Torr)
- Density
- 1.6 · 1.60±0.1 g/cm3(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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