7,7-dimethyl-1-(sulfanyloxyperoxymethyl)bicyclo[2.2.1]heptan-2-one

C10H16O4S — CID 20754254

IUPAC7,7-dimethyl-1-(sulfanyloxyperoxymethyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(COOOS)C(=O)C2
InChIInChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-12-13-14-15/h7,15H,3-6H2,1-2H3
InChIKeyCTXPKFVYFDFUHF-UHFFFAOYSA-N
MW232.30 g/mol
LogP2.11
Rot. Bonds4

About 7,7-dimethyl-1-(sulfanyloxyperoxymethyl)bicyclo[2.2.1]heptan-2-one

7,7-dimethyl-1-(sulfanyloxyperoxymethyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 20754254) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 7,7-dimethyl-1-(sulfanyloxyperoxymethyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-(sulfanyloxyperoxymethyl)bicyclo[2.2.1]heptan-2-one
PubChem CID20754254
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name7,7-dimethyl-1-(sulfanyloxyperoxymethyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(COOOS)C(=O)C2
InChIInChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-12-13-14-15/h7,15H,3-6H2,1-2H3
InChIKeyCTXPKFVYFDFUHF-UHFFFAOYSA-N
XLogP2.11
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-(sulfanyloxyperoxymethyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dimethyl-1-(sulfanyloxyperoxymethyl)bicyclo[2.2.1]heptan-2-one (CID 20754254) is 7,7-dimethyl-1-(sulfanyloxyperoxymethyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-(sulfanyloxyperoxymethyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dimethyl-1-(sulfanyloxyperoxymethyl)bicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(COOOS)C(=O)C2.
What is the InChIKey of 7,7-dimethyl-1-(sulfanyloxyperoxymethyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is CTXPKFVYFDFUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-12-13-14-15/h7,15H,3-6H2,1-2H3.
What are the key properties of 7,7-dimethyl-1-(sulfanyloxyperoxymethyl)bicyclo[2.2.1]heptan-2-one?
7,7-dimethyl-1-(sulfanyloxyperoxymethyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 232.30 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-(sulfanyloxyperoxymethyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 20754254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).