4-[1-(5-bromothiophen-2-yl)-2-hydroxypropan-2-yl]phenol

C13H13BrO2S — CID 83075163

IUPAC4-[1-(5-bromothiophen-2-yl)-2-hydroxypropan-2-yl]phenol
SMILESCC(O)(Cc1ccc(Br)s1)c1ccc(O)cc1
InChIInChI=1S/C13H13BrO2S/c1-13(16,8-11-6-7-12(14)17-11)9-2-4-10(15)5-3-9/h2-7,15-16H,8H2,1H3
InChIKeyJCYJEZVXXFOHGI-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.67
Rot. Bonds3

About 4-[1-(5-bromothiophen-2-yl)-2-hydroxypropan-2-yl]phenol

4-[1-(5-bromothiophen-2-yl)-2-hydroxypropan-2-yl]phenol (PubChem CID 83075163) has the molecular formula C13H13BrO2S and a molecular weight of 313.22 g/mol. Its IUPAC name is 4-[1-(5-bromothiophen-2-yl)-2-hydroxypropan-2-yl]phenol.

Molecular Properties

Compound Name4-[1-(5-bromothiophen-2-yl)-2-hydroxypropan-2-yl]phenol
PubChem CID83075163
Molecular FormulaC13H13BrO2S
Molecular Weight313.22 g/mol
Exact Mass311.98
IUPAC Name4-[1-(5-bromothiophen-2-yl)-2-hydroxypropan-2-yl]phenol
SMILESCC(O)(Cc1ccc(Br)s1)c1ccc(O)cc1
InChIInChI=1S/C13H13BrO2S/c1-13(16,8-11-6-7-12(14)17-11)9-2-4-10(15)5-3-9/h2-7,15-16H,8H2,1H3
InChIKeyJCYJEZVXXFOHGI-UHFFFAOYSA-N
XLogP3.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-bromothiophen-2-yl)-2-hydroxypropan-2-yl]phenol?
The IUPAC name of 4-[1-(5-bromothiophen-2-yl)-2-hydroxypropan-2-yl]phenol (CID 83075163) is 4-[1-(5-bromothiophen-2-yl)-2-hydroxypropan-2-yl]phenol.
What is the SMILES notation for 4-[1-(5-bromothiophen-2-yl)-2-hydroxypropan-2-yl]phenol?
The canonical SMILES for 4-[1-(5-bromothiophen-2-yl)-2-hydroxypropan-2-yl]phenol is CC(O)(Cc1ccc(Br)s1)c1ccc(O)cc1.
What is the InChIKey of 4-[1-(5-bromothiophen-2-yl)-2-hydroxypropan-2-yl]phenol?
The InChIKey is JCYJEZVXXFOHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2S/c1-13(16,8-11-6-7-12(14)17-11)9-2-4-10(15)5-3-9/h2-7,15-16H,8H2,1H3.
What are the key properties of 4-[1-(5-bromothiophen-2-yl)-2-hydroxypropan-2-yl]phenol?
4-[1-(5-bromothiophen-2-yl)-2-hydroxypropan-2-yl]phenol has a molecular weight of 313.22 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-bromothiophen-2-yl)-2-hydroxypropan-2-yl]phenol is sourced from PubChem (CID 83075163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).