2,6,7-Trioxa-1-phosphabicyclo(2.2.2)octane, 4-methyl-, 1-sulfide
Basic information
- CAS
3196-56-3- Standard SMILES
CC12COP(=S)(OC1)OC2- InChIKey
OKSHJMXSMVSYAW-UHFFFAOYSA-N- Molecular formula
- C5H9O3PS
- Average molar mass
- 180.16 g/mol
- Monoisotopic mass
- 180.00100232
Names & identifiers
- Preferred name
- 2,6,7-Trioxa-1-phosphabicyclo(2.2.2)octane, 4-methyl-, 1-sulfide
- IUPAC
- 4-methyl-1-sulfanylidene-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane
- English name
- 4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane-1-thione
- Molecular formula
- C5H9O3PS
- Molecular weight
- 180.16
Names & synonyms
3196-56-3Phosphorothioic acid, cyclic O,O,O-ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol2,6,7-Trioxa-1-phosphabicyclo(2.2.2)octane, 4-methyl-, 1-sulfideDTXSID50185790RefChem:1060201DTXCID901082814-Methyl-2,6,7-trioxa-1-phosphabicyclo(2.2.2)octane-1-sulfide1,3-Propanediol, 2-(hydroxymethyl)-2-methyl, cyclic phosphorothioate (1:1)2-(Hydroxymethyl)-2-methyl-1,3-propanediol, cyclic phosphorothioate (1:1)4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-sulphideBRN 19097714-Methyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane-1-sulfide
Show more names
4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane-1-thione2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octane, 4-methyl-, 1-sulfide
SCHEMBL14771270OKSHJMXSMVSYAW-UHFFFAOYSA-N1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-, cyclic O,O,O-ester with phosphorothioic acid4-Methyl-2,6,7-trioxa-1-phospha-bicyclo[2.2.2]octane 1-sulfide4-Methyl-2,6,7-trioxa-1lambda~5~-phosphabicyclo[2.2.2]octane-1-thione
Database identifiers
- CAS
3196-56-3- PubChem CID
- 18534
- DTXSID
DTXSID50185790- Nikkaji
- J50.456D
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 59.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 174
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 225 · 225-226 °C
- Boiling point
- 183.7 · 183.7±23.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…