5-[(2-oxo-1,3-oxathiolan-5-yl)methoxyperoxymethyl]-1,3-oxathiolan-2-one

C8H10O7S2 — CID 166896562

IUPAC5-[(2-oxo-1,3-oxathiolan-5-yl)methoxyperoxymethyl]-1,3-oxathiolan-2-one
SMILESO=C1OC(COOOCC2CSC(=O)O2)CS1
InChIInChI=1S/C8H10O7S2/c9-7-13-5(3-16-7)1-11-15-12-2-6-4-17-8(10)14-6/h5-6H,1-4H2
InChIKeyHCQMFKXMPCZADI-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.37
Rot. Bonds6

About 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxyperoxymethyl]-1,3-oxathiolan-2-one

5-[(2-oxo-1,3-oxathiolan-5-yl)methoxyperoxymethyl]-1,3-oxathiolan-2-one (PubChem CID 166896562) has the molecular formula C8H10O7S2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxyperoxymethyl]-1,3-oxathiolan-2-one.

Molecular Properties

Compound Name5-[(2-oxo-1,3-oxathiolan-5-yl)methoxyperoxymethyl]-1,3-oxathiolan-2-one
PubChem CID166896562
Molecular FormulaC8H10O7S2
Molecular Weight282.30 g/mol
Exact Mass281.99
IUPAC Name5-[(2-oxo-1,3-oxathiolan-5-yl)methoxyperoxymethyl]-1,3-oxathiolan-2-one
SMILESO=C1OC(COOOCC2CSC(=O)O2)CS1
InChIInChI=1S/C8H10O7S2/c9-7-13-5(3-16-7)1-11-15-12-2-6-4-17-8(10)14-6/h5-6H,1-4H2
InChIKeyHCQMFKXMPCZADI-UHFFFAOYSA-N
XLogP1.37
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1,6-Bis(1,3-dioxolan-2-one)-2,5-dithiahexane
CID 139055033
5-[2-[(2-Oxo-1,3-oxathiolan-5-yl)methoxy]ethoxymethyl]-1,3-oxathiolan-2-one
CID 154608104
5-[(2-Oxo-1,3-oxathiolan-5-yl)methylsulfanylmethyl]-1,3-oxathiolan-2-one
CID 154647595
5-[(2-Oxo-1,3-oxathiolan-5-yl)methoxysulfanyloxymethyl]-1,3-oxathiolan-2-one
CID 154674590
5-[4-[(2-Oxo-1,3-oxathiolan-5-yl)methoxy]butoxymethyl]-1,3-oxathiolan-2-one
CID 154674592
Bis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate
CID 155286898
1,3-Oxathiolan-5-ylmethyl (2-oxo-1,3-oxathiolan-5-yl)methyl carbonate
CID 155306701
5-[2-[2-[2-[2-[(2-Oxo-1,3-oxathiolan-5-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-1,3-oxathiolan-2-one
CID 156461844
5-(Butoxymethyl)-1,3-oxathiolan-2-one;5-methyl-1,3-oxathiolan-2-one
CID 158417918
5-[(2-Oxo-1,3-oxathiolan-5-yl)methoxymethoxymethyl]-1,3-oxathiolan-2-one
CID 163810199

Frequently Asked Questions

What is the IUPAC name of 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxyperoxymethyl]-1,3-oxathiolan-2-one?
The IUPAC name of 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxyperoxymethyl]-1,3-oxathiolan-2-one (CID 166896562) is 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxyperoxymethyl]-1,3-oxathiolan-2-one.
What is the SMILES notation for 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxyperoxymethyl]-1,3-oxathiolan-2-one?
The canonical SMILES for 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxyperoxymethyl]-1,3-oxathiolan-2-one is O=C1OC(COOOCC2CSC(=O)O2)CS1.
What is the InChIKey of 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxyperoxymethyl]-1,3-oxathiolan-2-one?
The InChIKey is HCQMFKXMPCZADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O7S2/c9-7-13-5(3-16-7)1-11-15-12-2-6-4-17-8(10)14-6/h5-6H,1-4H2.
What are the key properties of 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxyperoxymethyl]-1,3-oxathiolan-2-one?
5-[(2-oxo-1,3-oxathiolan-5-yl)methoxyperoxymethyl]-1,3-oxathiolan-2-one has a molecular weight of 282.30 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxyperoxymethyl]-1,3-oxathiolan-2-one is sourced from PubChem (CID 166896562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).