3-[3-(4-hydroxyphenyl)-1-benzothiophen-2-yl]phenol

C20H14O2S — CID 91970624

IUPAC3-[3-(4-hydroxyphenyl)-1-benzothiophen-2-yl]phenol
SMILESOc1ccc(-c2c(-c3cccc(O)c3)sc3ccccc23)cc1
InChIInChI=1S/C20H14O2S/c21-15-10-8-13(9-11-15)19-17-6-1-2-7-18(17)23-20(19)14-4-3-5-16(22)12-14/h1-12,21-22H
InChIKeyLOERRJBOHLJLIG-UHFFFAOYSA-N
MW318.40 g/mol
LogP5.65
Rot. Bonds2

About 3-[3-(4-hydroxyphenyl)-1-benzothiophen-2-yl]phenol

3-[3-(4-hydroxyphenyl)-1-benzothiophen-2-yl]phenol (PubChem CID 91970624) has the molecular formula C20H14O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-[3-(4-hydroxyphenyl)-1-benzothiophen-2-yl]phenol.

Molecular Properties

Compound Name3-[3-(4-hydroxyphenyl)-1-benzothiophen-2-yl]phenol
PubChem CID91970624
Molecular FormulaC20H14O2S
Molecular Weight318.40 g/mol
Exact Mass318.07
IUPAC Name3-[3-(4-hydroxyphenyl)-1-benzothiophen-2-yl]phenol
SMILESOc1ccc(-c2c(-c3cccc(O)c3)sc3ccccc23)cc1
InChIInChI=1S/C20H14O2S/c21-15-10-8-13(9-11-15)19-17-6-1-2-7-18(17)23-20(19)14-4-3-5-16(22)12-14/h1-12,21-22H
InChIKeyLOERRJBOHLJLIG-UHFFFAOYSA-N
XLogP5.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.40
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-naphtho[3,2-b][1]benzothiol-11-ylphenol
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4-naphtho[3,2-b][1]benzothiol-11-ylphenol
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3-(4-hydroxyphenyl)phenol;hydrobromide
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3-[4,5-bis(3-hydroxyphenyl)thiophen-2-yl]phenol
CID 44542800
3-[5-[(E)-hydroxyiminomethyl]-4-(4-hydroxyphenyl)-3-methylthiophen-2-yl]phenol
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2-phenyl-1-benzothiophen-6-ol
CID 11117751
3-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene
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CID 102299533
4-naphtho[1,2-b][1]benzothiol-5-ylphenol
CID 132532889

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-hydroxyphenyl)-1-benzothiophen-2-yl]phenol?
The IUPAC name of 3-[3-(4-hydroxyphenyl)-1-benzothiophen-2-yl]phenol (CID 91970624) is 3-[3-(4-hydroxyphenyl)-1-benzothiophen-2-yl]phenol.
What is the SMILES notation for 3-[3-(4-hydroxyphenyl)-1-benzothiophen-2-yl]phenol?
The canonical SMILES for 3-[3-(4-hydroxyphenyl)-1-benzothiophen-2-yl]phenol is Oc1ccc(-c2c(-c3cccc(O)c3)sc3ccccc23)cc1.
What is the InChIKey of 3-[3-(4-hydroxyphenyl)-1-benzothiophen-2-yl]phenol?
The InChIKey is LOERRJBOHLJLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O2S/c21-15-10-8-13(9-11-15)19-17-6-1-2-7-18(17)23-20(19)14-4-3-5-16(22)12-14/h1-12,21-22H.
What are the key properties of 3-[3-(4-hydroxyphenyl)-1-benzothiophen-2-yl]phenol?
3-[3-(4-hydroxyphenyl)-1-benzothiophen-2-yl]phenol has a molecular weight of 318.40 g/mol, XLogP of 5.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-hydroxyphenyl)-1-benzothiophen-2-yl]phenol is sourced from PubChem (CID 91970624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).