3-(benzenesulfinyl)spiro[4.5]decane-4,10-dione

C16H18O3S — CID 11130039

IUPAC3-(benzenesulfinyl)spiro[4.5]decane-4,10-dione
SMILESO=C1CCCCC12CCC(S(=O)c1ccccc1)C2=O
InChIInChI=1S/C16H18O3S/c17-14-8-4-5-10-16(14)11-9-13(15(16)18)20(19)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2
InChIKeyIANREIRYQAFRDD-UHFFFAOYSA-N
MW290.38 g/mol
LogP2.66
Rot. Bonds2

About 3-(benzenesulfinyl)spiro[4.5]decane-4,10-dione

3-(benzenesulfinyl)spiro[4.5]decane-4,10-dione (PubChem CID 11130039) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 3-(benzenesulfinyl)spiro[4.5]decane-4,10-dione.

Molecular Properties

Compound Name3-(benzenesulfinyl)spiro[4.5]decane-4,10-dione
PubChem CID11130039
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name3-(benzenesulfinyl)spiro[4.5]decane-4,10-dione
SMILESO=C1CCCCC12CCC(S(=O)c1ccccc1)C2=O
InChIInChI=1S/C16H18O3S/c17-14-8-4-5-10-16(14)11-9-13(15(16)18)20(19)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2
InChIKeyIANREIRYQAFRDD-UHFFFAOYSA-N
XLogP2.66
TPSA51.21 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 ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfinyl)-1-methylcyclohexan-1-ol
CID 10776334
spiro[5.6]dodecane-5,12-dione
CID 534624
3-phenylspiro[4.5]dec-2-ene-4,10-dione
CID 15316661
(6S,11S)-11-phenylspiro[5.5]undecan-5-one
CID 102210888
(2R,3R)-2-(benzenesulfinyl)spiro[3.5]nonan-3-ol
CID 15311210
2-phenylspiro[2.5]octan-8-one
CID 14952236
3-(benzenesulfinyl)-2-methylcyclopentan-1-one
CID 64909171
cyclopent-2-en-1-ylsulfinylbenzene
CID 131853878
3-phenylsulfanylspiro[4.7]dodec-2-ene-4,12-dione
CID 10979514
(2S,3R)-2-phenyl-1-azaspiro[2.5]octan-4-one
CID 135031754
trans-(1R,2R)-2-(benzenesulfinyl)cyclooctan-1-ol
CID 101030165
2,2-bis(phenylsulfanyl)cyclohexan-1-one
CID 15577924

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)spiro[4.5]decane-4,10-dione?
The IUPAC name of 3-(benzenesulfinyl)spiro[4.5]decane-4,10-dione (CID 11130039) is 3-(benzenesulfinyl)spiro[4.5]decane-4,10-dione.
What is the SMILES notation for 3-(benzenesulfinyl)spiro[4.5]decane-4,10-dione?
The canonical SMILES for 3-(benzenesulfinyl)spiro[4.5]decane-4,10-dione is O=C1CCCCC12CCC(S(=O)c1ccccc1)C2=O.
What is the InChIKey of 3-(benzenesulfinyl)spiro[4.5]decane-4,10-dione?
The InChIKey is IANREIRYQAFRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c17-14-8-4-5-10-16(14)11-9-13(15(16)18)20(19)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2.
What are the key properties of 3-(benzenesulfinyl)spiro[4.5]decane-4,10-dione?
3-(benzenesulfinyl)spiro[4.5]decane-4,10-dione has a molecular weight of 290.38 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)spiro[4.5]decane-4,10-dione is sourced from PubChem (CID 11130039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).