4-hydroxy-3-phenylsulfanyl-1-oxaspiro[5.5]undec-3-en-2-one

C16H18O3S — CID 54718211

IUPAC4-hydroxy-3-phenylsulfanyl-1-oxaspiro[5.5]undec-3-en-2-one
SMILESO=C1OC2(CCCCC2)CC(O)=C1Sc1ccccc1
InChIInChI=1S/C16H18O3S/c17-13-11-16(9-5-2-6-10-16)19-15(18)14(13)20-12-7-3-1-4-8-12/h1,3-4,7-8,17H,2,5-6,9-11H2
InChIKeyZRTMFFKNSPPANG-UHFFFAOYSA-N
MW290.38 g/mol
LogP4.20
Rot. Bonds2

About 4-hydroxy-3-phenylsulfanyl-1-oxaspiro[5.5]undec-3-en-2-one

4-hydroxy-3-phenylsulfanyl-1-oxaspiro[5.5]undec-3-en-2-one (PubChem CID 54718211) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 4-hydroxy-3-phenylsulfanyl-1-oxaspiro[5.5]undec-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-phenylsulfanyl-1-oxaspiro[5.5]undec-3-en-2-one
PubChem CID54718211
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name4-hydroxy-3-phenylsulfanyl-1-oxaspiro[5.5]undec-3-en-2-one
SMILESO=C1OC2(CCCCC2)CC(O)=C1Sc1ccccc1
InChIInChI=1S/C16H18O3S/c17-13-11-16(9-5-2-6-10-16)19-15(18)14(13)20-12-7-3-1-4-8-12/h1,3-4,7-8,17H,2,5-6,9-11H2
InChIKeyZRTMFFKNSPPANG-UHFFFAOYSA-N
XLogP4.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-phenylsulfanyl-1-oxaspiro[5.5]undec-3-en-2-one?
The IUPAC name of 4-hydroxy-3-phenylsulfanyl-1-oxaspiro[5.5]undec-3-en-2-one (CID 54718211) is 4-hydroxy-3-phenylsulfanyl-1-oxaspiro[5.5]undec-3-en-2-one.
What is the SMILES notation for 4-hydroxy-3-phenylsulfanyl-1-oxaspiro[5.5]undec-3-en-2-one?
The canonical SMILES for 4-hydroxy-3-phenylsulfanyl-1-oxaspiro[5.5]undec-3-en-2-one is O=C1OC2(CCCCC2)CC(O)=C1Sc1ccccc1.
What is the InChIKey of 4-hydroxy-3-phenylsulfanyl-1-oxaspiro[5.5]undec-3-en-2-one?
The InChIKey is ZRTMFFKNSPPANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c17-13-11-16(9-5-2-6-10-16)19-15(18)14(13)20-12-7-3-1-4-8-12/h1,3-4,7-8,17H,2,5-6,9-11H2.
What are the key properties of 4-hydroxy-3-phenylsulfanyl-1-oxaspiro[5.5]undec-3-en-2-one?
4-hydroxy-3-phenylsulfanyl-1-oxaspiro[5.5]undec-3-en-2-one has a molecular weight of 290.38 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-phenylsulfanyl-1-oxaspiro[5.5]undec-3-en-2-one is sourced from PubChem (CID 54718211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).