4-[9-(4-hydroxyphenyl)thioxanthen-9-yl]phenol

C25H18O2S — CID 59289749

IUPAC4-[9-(4-hydroxyphenyl)thioxanthen-9-yl]phenol
SMILESOc1ccc(C2(c3ccc(O)cc3)c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C25H18O2S/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)21-5-1-3-7-23(21)28-24-8-4-2-6-22(24)25/h1-16,26-27H
InChIKeyYIYZMKVPBCYUBM-UHFFFAOYSA-N
MW382.48 g/mol
LogP5.95
Rot. Bonds2

About 4-[9-(4-hydroxyphenyl)thioxanthen-9-yl]phenol

4-[9-(4-hydroxyphenyl)thioxanthen-9-yl]phenol (PubChem CID 59289749) has the molecular formula C25H18O2S and a molecular weight of 382.48 g/mol. Its IUPAC name is 4-[9-(4-hydroxyphenyl)thioxanthen-9-yl]phenol.

Molecular Properties

Compound Name4-[9-(4-hydroxyphenyl)thioxanthen-9-yl]phenol
PubChem CID59289749
Molecular FormulaC25H18O2S
Molecular Weight382.48 g/mol
Exact Mass382.10
IUPAC Name4-[9-(4-hydroxyphenyl)thioxanthen-9-yl]phenol
SMILESOc1ccc(C2(c3ccc(O)cc3)c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C25H18O2S/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)21-5-1-3-7-23(21)28-24-8-4-2-6-22(24)25/h1-16,26-27H
InChIKeyYIYZMKVPBCYUBM-UHFFFAOYSA-N
XLogP5.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-hydroxyphenyl)thioxanthen-9-yl]phenol?
The IUPAC name of 4-[9-(4-hydroxyphenyl)thioxanthen-9-yl]phenol (CID 59289749) is 4-[9-(4-hydroxyphenyl)thioxanthen-9-yl]phenol.
What is the SMILES notation for 4-[9-(4-hydroxyphenyl)thioxanthen-9-yl]phenol?
The canonical SMILES for 4-[9-(4-hydroxyphenyl)thioxanthen-9-yl]phenol is Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 4-[9-(4-hydroxyphenyl)thioxanthen-9-yl]phenol?
The InChIKey is YIYZMKVPBCYUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O2S/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)21-5-1-3-7-23(21)28-24-8-4-2-6-22(24)25/h1-16,26-27H.
What are the key properties of 4-[9-(4-hydroxyphenyl)thioxanthen-9-yl]phenol?
4-[9-(4-hydroxyphenyl)thioxanthen-9-yl]phenol has a molecular weight of 382.48 g/mol, XLogP of 5.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-hydroxyphenyl)thioxanthen-9-yl]phenol is sourced from PubChem (CID 59289749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).