2-[1-(3-fluoro-5-phenylmethoxyphenyl)ethyl]-9H-thioxanthene

C28H23FOS — CID 158766153

IUPAC2-[1-(3-fluoro-5-phenylmethoxyphenyl)ethyl]-9H-thioxanthene
SMILESCC(c1cc(F)cc(OCc2ccccc2)c1)c1ccc2c(c1)Cc1ccccc1S2
InChIInChI=1S/C28H23FOS/c1-19(21-11-12-28-24(13-21)14-22-9-5-6-10-27(22)31-28)23-15-25(29)17-26(16-23)30-18-20-7-3-2-4-8-20/h2-13,15-17,19H,14,18H2,1H3
InChIKeyRYDHASBGENTQPK-UHFFFAOYSA-N
MW426.56 g/mol
LogP7.61
Rot. Bonds5

About 2-[1-(3-fluoro-5-phenylmethoxyphenyl)ethyl]-9H-thioxanthene

2-[1-(3-fluoro-5-phenylmethoxyphenyl)ethyl]-9H-thioxanthene (PubChem CID 158766153) has the molecular formula C28H23FOS and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-[1-(3-fluoro-5-phenylmethoxyphenyl)ethyl]-9H-thioxanthene.

Molecular Properties

Compound Name2-[1-(3-fluoro-5-phenylmethoxyphenyl)ethyl]-9H-thioxanthene
PubChem CID158766153
Molecular FormulaC28H23FOS
Molecular Weight426.56 g/mol
Exact Mass426.15
IUPAC Name2-[1-(3-fluoro-5-phenylmethoxyphenyl)ethyl]-9H-thioxanthene
SMILESCC(c1cc(F)cc(OCc2ccccc2)c1)c1ccc2c(c1)Cc1ccccc1S2
InChIInChI=1S/C28H23FOS/c1-19(21-11-12-28-24(13-21)14-22-9-5-6-10-27(22)31-28)23-15-25(29)17-26(16-23)30-18-20-7-3-2-4-8-20/h2-13,15-17,19H,14,18H2,1H3
InChIKeyRYDHASBGENTQPK-UHFFFAOYSA-N
XLogP7.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Spiro[naphtho[2,1-b]pyran-3,9'-thioxanthene]
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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-5-phenylmethoxyphenyl)ethyl]-9H-thioxanthene?
The IUPAC name of 2-[1-(3-fluoro-5-phenylmethoxyphenyl)ethyl]-9H-thioxanthene (CID 158766153) is 2-[1-(3-fluoro-5-phenylmethoxyphenyl)ethyl]-9H-thioxanthene.
What is the SMILES notation for 2-[1-(3-fluoro-5-phenylmethoxyphenyl)ethyl]-9H-thioxanthene?
The canonical SMILES for 2-[1-(3-fluoro-5-phenylmethoxyphenyl)ethyl]-9H-thioxanthene is CC(c1cc(F)cc(OCc2ccccc2)c1)c1ccc2c(c1)Cc1ccccc1S2.
What is the InChIKey of 2-[1-(3-fluoro-5-phenylmethoxyphenyl)ethyl]-9H-thioxanthene?
The InChIKey is RYDHASBGENTQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FOS/c1-19(21-11-12-28-24(13-21)14-22-9-5-6-10-27(22)31-28)23-15-25(29)17-26(16-23)30-18-20-7-3-2-4-8-20/h2-13,15-17,19H,14,18H2,1H3.
What are the key properties of 2-[1-(3-fluoro-5-phenylmethoxyphenyl)ethyl]-9H-thioxanthene?
2-[1-(3-fluoro-5-phenylmethoxyphenyl)ethyl]-9H-thioxanthene has a molecular weight of 426.56 g/mol, XLogP of 7.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-5-phenylmethoxyphenyl)ethyl]-9H-thioxanthene is sourced from PubChem (CID 158766153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).