4-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione

C21H14O3S — CID 164667125

IUPAC4-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione
SMILESO=C1C=CC2(C=C1)OC(=O)C(Sc1ccccc1)=C2c1ccccc1
InChIInChI=1S/C21H14O3S/c22-16-11-13-21(14-12-16)18(15-7-3-1-4-8-15)19(20(23)24-21)25-17-9-5-2-6-10-17/h1-14H
InChIKeySCTBLDCXVZYZPU-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.18
Rot. Bonds3

About 4-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione

4-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione (PubChem CID 164667125) has the molecular formula C21H14O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione.

Molecular Properties

Compound Name4-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione
PubChem CID164667125
Molecular FormulaC21H14O3S
Molecular Weight346.41 g/mol
Exact Mass346.07
IUPAC Name4-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione
SMILESO=C1C=CC2(C=C1)OC(=O)C(Sc1ccccc1)=C2c1ccccc1
InChIInChI=1S/C21H14O3S/c22-16-11-13-21(14-12-16)18(15-7-3-1-4-8-15)19(20(23)24-21)25-17-9-5-2-6-10-17/h1-14H
InChIKeySCTBLDCXVZYZPU-UHFFFAOYSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione?
The IUPAC name of 4-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione (CID 164667125) is 4-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione.
What is the SMILES notation for 4-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione?
The canonical SMILES for 4-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione is O=C1C=CC2(C=C1)OC(=O)C(Sc1ccccc1)=C2c1ccccc1.
What is the InChIKey of 4-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione?
The InChIKey is SCTBLDCXVZYZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O3S/c22-16-11-13-21(14-12-16)18(15-7-3-1-4-8-15)19(20(23)24-21)25-17-9-5-2-6-10-17/h1-14H.
What are the key properties of 4-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione?
4-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione has a molecular weight of 346.41 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione is sourced from PubChem (CID 164667125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).