2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate

C21H22O4S — CID 118603261

IUPAC2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C21H22O4S/c1-4-21(2,3)20(23)25-12-11-24-14-9-10-18-16(13-14)19(22)15-7-5-6-8-17(15)26-18/h5-10,13H,4,11-12H2,1-3H3
InChIKeyAXXDXBHOFKUKTK-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.77
Rot. Bonds6

About 2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate

2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate (PubChem CID 118603261) has the molecular formula C21H22O4S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
PubChem CID118603261
Molecular FormulaC21H22O4S
Molecular Weight370.47 g/mol
Exact Mass370.12
IUPAC Name2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C21H22O4S/c1-4-21(2,3)20(23)25-12-11-24-14-9-10-18-16(13-14)19(22)15-7-5-6-8-17(15)26-18/h5-10,13H,4,11-12H2,1-3H3
InChIKeyAXXDXBHOFKUKTK-UHFFFAOYSA-N
XLogP4.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.77
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-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate (CID 118603261) is 2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOc1ccc2sc3ccccc3c(=O)c2c1.
What is the InChIKey of 2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate?
The InChIKey is AXXDXBHOFKUKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4S/c1-4-21(2,3)20(23)25-12-11-24-14-9-10-18-16(13-14)19(22)15-7-5-6-8-17(15)26-18/h5-10,13H,4,11-12H2,1-3H3.
What are the key properties of 2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate?
2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate has a molecular weight of 370.47 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 118603261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).