2,2-dimethyl-3-phenylsulfanyl-3H-benzo[g][1]benzofuran-4,5-dione

C20H16O3S — CID 122182543

IUPAC2,2-dimethyl-3-phenylsulfanyl-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Sc1ccccc1
InChIInChI=1S/C20H16O3S/c1-20(2)19(24-12-8-4-3-5-9-12)15-17(22)16(21)13-10-6-7-11-14(13)18(15)23-20/h3-11,19H,1-2H3
InChIKeyXTAGJHBSEWJYBQ-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.13
Rot. Bonds2

About 2,2-dimethyl-3-phenylsulfanyl-3H-benzo[g][1]benzofuran-4,5-dione

2,2-dimethyl-3-phenylsulfanyl-3H-benzo[g][1]benzofuran-4,5-dione (PubChem CID 122182543) has the molecular formula C20H16O3S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2,2-dimethyl-3-phenylsulfanyl-3H-benzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name2,2-dimethyl-3-phenylsulfanyl-3H-benzo[g][1]benzofuran-4,5-dione
PubChem CID122182543
Molecular FormulaC20H16O3S
Molecular Weight336.41 g/mol
Exact Mass336.08
IUPAC Name2,2-dimethyl-3-phenylsulfanyl-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Sc1ccccc1
InChIInChI=1S/C20H16O3S/c1-20(2)19(24-12-8-4-3-5-9-12)15-17(22)16(21)13-10-6-7-11-14(13)18(15)23-20/h3-11,19H,1-2H3
InChIKeyXTAGJHBSEWJYBQ-UHFFFAOYSA-N
XLogP4.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-phenylsulfanyl-3H-benzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 2,2-dimethyl-3-phenylsulfanyl-3H-benzo[g][1]benzofuran-4,5-dione (CID 122182543) is 2,2-dimethyl-3-phenylsulfanyl-3H-benzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 2,2-dimethyl-3-phenylsulfanyl-3H-benzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 2,2-dimethyl-3-phenylsulfanyl-3H-benzo[g][1]benzofuran-4,5-dione is CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Sc1ccccc1.
What is the InChIKey of 2,2-dimethyl-3-phenylsulfanyl-3H-benzo[g][1]benzofuran-4,5-dione?
The InChIKey is XTAGJHBSEWJYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O3S/c1-20(2)19(24-12-8-4-3-5-9-12)15-17(22)16(21)13-10-6-7-11-14(13)18(15)23-20/h3-11,19H,1-2H3.
What are the key properties of 2,2-dimethyl-3-phenylsulfanyl-3H-benzo[g][1]benzofuran-4,5-dione?
2,2-dimethyl-3-phenylsulfanyl-3H-benzo[g][1]benzofuran-4,5-dione has a molecular weight of 336.41 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-phenylsulfanyl-3H-benzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 122182543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).