4-(5-bromothiophen-2-yl)benzene-1,2-diol

C10H7BrO2S — CID 66548563

IUPAC4-(5-bromothiophen-2-yl)benzene-1,2-diol
SMILESOc1ccc(-c2ccc(Br)s2)cc1O
InChIInChI=1S/C10H7BrO2S/c11-10-4-3-9(14-10)6-1-2-7(12)8(13)5-6/h1-5,12-13H
InChIKeyFXWVJCUSEROQIC-UHFFFAOYSA-N
MW271.14 g/mol
LogP3.59
Rot. Bonds1

About 4-(5-bromothiophen-2-yl)benzene-1,2-diol

4-(5-bromothiophen-2-yl)benzene-1,2-diol (PubChem CID 66548563) has the molecular formula C10H7BrO2S and a molecular weight of 271.14 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)benzene-1,2-diol
PubChem CID66548563
Molecular FormulaC10H7BrO2S
Molecular Weight271.14 g/mol
Exact Mass269.94
IUPAC Name4-(5-bromothiophen-2-yl)benzene-1,2-diol
SMILESOc1ccc(-c2ccc(Br)s2)cc1O
InChIInChI=1S/C10H7BrO2S/c11-10-4-3-9(14-10)6-1-2-7(12)8(13)5-6/h1-5,12-13H
InChIKeyFXWVJCUSEROQIC-UHFFFAOYSA-N
XLogP3.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(5-bromothiophen-2-yl)benzene-1,2-diol (CID 66548563) is 4-(5-bromothiophen-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(5-bromothiophen-2-yl)benzene-1,2-diol is Oc1ccc(-c2ccc(Br)s2)cc1O.
What is the InChIKey of 4-(5-bromothiophen-2-yl)benzene-1,2-diol?
The InChIKey is FXWVJCUSEROQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2S/c11-10-4-3-9(14-10)6-1-2-7(12)8(13)5-6/h1-5,12-13H.
What are the key properties of 4-(5-bromothiophen-2-yl)benzene-1,2-diol?
4-(5-bromothiophen-2-yl)benzene-1,2-diol has a molecular weight of 271.14 g/mol, XLogP of 3.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)benzene-1,2-diol is sourced from PubChem (CID 66548563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).