1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C10H16O5S — CID 90295272

IUPAC1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(COOOSO)C(=O)C2
InChIInChI=1S/C10H16O5S/c1-9(2)7-3-4-10(9,8(11)5-7)6-13-14-15-16-12/h7,12H,3-6H2,1-2H3
InChIKeyPRLIQFJGRFDSCY-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.38
Rot. Bonds5

About 1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one

1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 90295272) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is 1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID90295272
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Name1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(COOOSO)C(=O)C2
InChIInChI=1S/C10H16O5S/c1-9(2)7-3-4-10(9,8(11)5-7)6-13-14-15-16-12/h7,12H,3-6H2,1-2H3
InChIKeyPRLIQFJGRFDSCY-UHFFFAOYSA-N
XLogP2.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 90295272) is 1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(COOOSO)C(=O)C2.
What is the InChIKey of 1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is PRLIQFJGRFDSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c1-9(2)7-3-4-10(9,8(11)5-7)6-13-14-15-16-12/h7,12H,3-6H2,1-2H3.
What are the key properties of 1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 248.30 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 90295272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).