2-[2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutanoyl]xanthen-9-one

C23H26O4S — CID 118406364

IUPAC2-[2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutanoyl]xanthen-9-one
SMILESCCOCCSC(C(=O)c1ccc2oc3ccccc3c(=O)c2c1)C(C)(C)C
InChIInChI=1S/C23H26O4S/c1-5-26-12-13-28-22(23(2,3)4)20(24)15-10-11-19-17(14-15)21(25)16-8-6-7-9-18(16)27-19/h6-11,14,22H,5,12-13H2,1-4H3
InChIKeyZTOIDSKALPEVKU-UHFFFAOYSA-N
MW398.52 g/mol
LogP5.31
Rot. Bonds7

About 2-[2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutanoyl]xanthen-9-one

2-[2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutanoyl]xanthen-9-one (PubChem CID 118406364) has the molecular formula C23H26O4S and a molecular weight of 398.52 g/mol. Its IUPAC name is 2-[2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutanoyl]xanthen-9-one.

Molecular Properties

Compound Name2-[2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutanoyl]xanthen-9-one
PubChem CID118406364
Molecular FormulaC23H26O4S
Molecular Weight398.52 g/mol
Exact Mass398.16
IUPAC Name2-[2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutanoyl]xanthen-9-one
SMILESCCOCCSC(C(=O)c1ccc2oc3ccccc3c(=O)c2c1)C(C)(C)C
InChIInChI=1S/C23H26O4S/c1-5-26-12-13-28-22(23(2,3)4)20(24)15-10-11-19-17(14-15)21(25)16-8-6-7-9-18(16)27-19/h6-11,14,22H,5,12-13H2,1-4H3
InChIKeyZTOIDSKALPEVKU-UHFFFAOYSA-N
XLogP5.31
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutanoyl]xanthen-9-one?
The IUPAC name of 2-[2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutanoyl]xanthen-9-one (CID 118406364) is 2-[2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutanoyl]xanthen-9-one.
What is the SMILES notation for 2-[2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutanoyl]xanthen-9-one?
The canonical SMILES for 2-[2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutanoyl]xanthen-9-one is CCOCCSC(C(=O)c1ccc2oc3ccccc3c(=O)c2c1)C(C)(C)C.
What is the InChIKey of 2-[2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutanoyl]xanthen-9-one?
The InChIKey is ZTOIDSKALPEVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4S/c1-5-26-12-13-28-22(23(2,3)4)20(24)15-10-11-19-17(14-15)21(25)16-8-6-7-9-18(16)27-19/h6-11,14,22H,5,12-13H2,1-4H3.
What are the key properties of 2-[2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutanoyl]xanthen-9-one?
2-[2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutanoyl]xanthen-9-one has a molecular weight of 398.52 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutanoyl]xanthen-9-one is sourced from PubChem (CID 118406364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).