2-[1-(3-ethoxy-5-fluorophenyl)ethyl]-9H-thioxanthene

C23H21FOS — CID 158502527

IUPAC2-[1-(3-ethoxy-5-fluorophenyl)ethyl]-9H-thioxanthene
SMILESCCOc1cc(F)cc(C(C)c2ccc3c(c2)Cc2ccccc2S3)c1
InChIInChI=1S/C23H21FOS/c1-3-25-21-13-18(12-20(24)14-21)15(2)16-8-9-23-19(10-16)11-17-6-4-5-7-22(17)26-23/h4-10,12-15H,3,11H2,1-2H3
InChIKeyZFJXNLAFSRGKLI-UHFFFAOYSA-N
MW364.49 g/mol
LogP6.43
Rot. Bonds4

About 2-[1-(3-ethoxy-5-fluorophenyl)ethyl]-9H-thioxanthene

2-[1-(3-ethoxy-5-fluorophenyl)ethyl]-9H-thioxanthene (PubChem CID 158502527) has the molecular formula C23H21FOS and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[1-(3-ethoxy-5-fluorophenyl)ethyl]-9H-thioxanthene.

Molecular Properties

Compound Name2-[1-(3-ethoxy-5-fluorophenyl)ethyl]-9H-thioxanthene
PubChem CID158502527
Molecular FormulaC23H21FOS
Molecular Weight364.49 g/mol
Exact Mass364.13
IUPAC Name2-[1-(3-ethoxy-5-fluorophenyl)ethyl]-9H-thioxanthene
SMILESCCOc1cc(F)cc(C(C)c2ccc3c(c2)Cc2ccccc2S3)c1
InChIInChI=1S/C23H21FOS/c1-3-25-21-13-18(12-20(24)14-21)15(2)16-8-9-23-19(10-16)11-17-6-4-5-7-22(17)26-23/h4-10,12-15H,3,11H2,1-2H3
InChIKeyZFJXNLAFSRGKLI-UHFFFAOYSA-N
XLogP6.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 13228619
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CID 13556496
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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethoxy-5-fluorophenyl)ethyl]-9H-thioxanthene?
The IUPAC name of 2-[1-(3-ethoxy-5-fluorophenyl)ethyl]-9H-thioxanthene (CID 158502527) is 2-[1-(3-ethoxy-5-fluorophenyl)ethyl]-9H-thioxanthene.
What is the SMILES notation for 2-[1-(3-ethoxy-5-fluorophenyl)ethyl]-9H-thioxanthene?
The canonical SMILES for 2-[1-(3-ethoxy-5-fluorophenyl)ethyl]-9H-thioxanthene is CCOc1cc(F)cc(C(C)c2ccc3c(c2)Cc2ccccc2S3)c1.
What is the InChIKey of 2-[1-(3-ethoxy-5-fluorophenyl)ethyl]-9H-thioxanthene?
The InChIKey is ZFJXNLAFSRGKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FOS/c1-3-25-21-13-18(12-20(24)14-21)15(2)16-8-9-23-19(10-16)11-17-6-4-5-7-22(17)26-23/h4-10,12-15H,3,11H2,1-2H3.
What are the key properties of 2-[1-(3-ethoxy-5-fluorophenyl)ethyl]-9H-thioxanthene?
2-[1-(3-ethoxy-5-fluorophenyl)ethyl]-9H-thioxanthene has a molecular weight of 364.49 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethoxy-5-fluorophenyl)ethyl]-9H-thioxanthene is sourced from PubChem (CID 158502527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).