1-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C10H16O4S — CID 58975844

IUPAC1-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC=S(=O)(O)OC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C10H16O4S/c1-9(2)7-4-5-10(9,8(11)6-7)14-15(3,12)13/h7H,3-6H2,1-2H3,(H,12,13)
InChIKeyUXQCZRVZGKQIIL-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.26
Rot. Bonds2

About 1-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one

1-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 58975844) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 1-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID58975844
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name1-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC=S(=O)(O)OC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C10H16O4S/c1-9(2)7-4-5-10(9,8(11)6-7)14-15(3,12)13/h7H,3-6H2,1-2H3,(H,12,13)
InChIKeyUXQCZRVZGKQIIL-UHFFFAOYSA-N
XLogP1.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 58975844) is 1-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one is C=S(=O)(O)OC12CCC(CC1=O)C2(C)C.
What is the InChIKey of 1-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is UXQCZRVZGKQIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-9(2)7-4-5-10(9,8(11)6-7)14-15(3,12)13/h7H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 1-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
1-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 232.30 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxy-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 58975844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).