9-(benzenesulfinyl)-8-methyl-6-oxaspiro[4.5]dec-8-en-10-one

C16H18O3S — CID 10401973

IUPAC9-(benzenesulfinyl)-8-methyl-6-oxaspiro[4.5]dec-8-en-10-one
SMILESCC1=C(S(=O)c2ccccc2)C(=O)C2(CCCC2)OC1
InChIInChI=1S/C16H18O3S/c1-12-11-19-16(9-5-6-10-16)15(17)14(12)20(18)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyVEDCAQZVTRVAJJ-UHFFFAOYSA-N
MW290.38 g/mol
LogP2.98
Rot. Bonds2

About 9-(benzenesulfinyl)-8-methyl-6-oxaspiro[4.5]dec-8-en-10-one

9-(benzenesulfinyl)-8-methyl-6-oxaspiro[4.5]dec-8-en-10-one (PubChem CID 10401973) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 9-(benzenesulfinyl)-8-methyl-6-oxaspiro[4.5]dec-8-en-10-one.

Molecular Properties

Compound Name9-(benzenesulfinyl)-8-methyl-6-oxaspiro[4.5]dec-8-en-10-one
PubChem CID10401973
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name9-(benzenesulfinyl)-8-methyl-6-oxaspiro[4.5]dec-8-en-10-one
SMILESCC1=C(S(=O)c2ccccc2)C(=O)C2(CCCC2)OC1
InChIInChI=1S/C16H18O3S/c1-12-11-19-16(9-5-6-10-16)15(17)14(12)20(18)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyVEDCAQZVTRVAJJ-UHFFFAOYSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfinyl)-8-methyl-6-oxaspiro[4.5]dec-8-en-10-one?
The IUPAC name of 9-(benzenesulfinyl)-8-methyl-6-oxaspiro[4.5]dec-8-en-10-one (CID 10401973) is 9-(benzenesulfinyl)-8-methyl-6-oxaspiro[4.5]dec-8-en-10-one.
What is the SMILES notation for 9-(benzenesulfinyl)-8-methyl-6-oxaspiro[4.5]dec-8-en-10-one?
The canonical SMILES for 9-(benzenesulfinyl)-8-methyl-6-oxaspiro[4.5]dec-8-en-10-one is CC1=C(S(=O)c2ccccc2)C(=O)C2(CCCC2)OC1.
What is the InChIKey of 9-(benzenesulfinyl)-8-methyl-6-oxaspiro[4.5]dec-8-en-10-one?
The InChIKey is VEDCAQZVTRVAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-12-11-19-16(9-5-6-10-16)15(17)14(12)20(18)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-11H2,1H3.
What are the key properties of 9-(benzenesulfinyl)-8-methyl-6-oxaspiro[4.5]dec-8-en-10-one?
9-(benzenesulfinyl)-8-methyl-6-oxaspiro[4.5]dec-8-en-10-one has a molecular weight of 290.38 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfinyl)-8-methyl-6-oxaspiro[4.5]dec-8-en-10-one is sourced from PubChem (CID 10401973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).