4-[3-(2-bromoethyl)thiophen-2-yl]benzene-1,2-diol

C12H11BrO2S — CID 25130843

IUPAC4-[3-(2-bromoethyl)thiophen-2-yl]benzene-1,2-diol
SMILESOc1ccc(-c2sccc2CCBr)cc1O
InChIInChI=1S/C12H11BrO2S/c13-5-3-8-4-6-16-12(8)9-1-2-10(14)11(15)7-9/h1-2,4,6-7,14-15H,3,5H2
InChIKeyOHYRNCYWZSDKOT-UHFFFAOYSA-N
MW299.19 g/mol
LogP3.76
Rot. Bonds3

About 4-[3-(2-bromoethyl)thiophen-2-yl]benzene-1,2-diol

4-[3-(2-bromoethyl)thiophen-2-yl]benzene-1,2-diol (PubChem CID 25130843) has the molecular formula C12H11BrO2S and a molecular weight of 299.19 g/mol. Its IUPAC name is 4-[3-(2-bromoethyl)thiophen-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(2-bromoethyl)thiophen-2-yl]benzene-1,2-diol
PubChem CID25130843
Molecular FormulaC12H11BrO2S
Molecular Weight299.19 g/mol
Exact Mass297.97
IUPAC Name4-[3-(2-bromoethyl)thiophen-2-yl]benzene-1,2-diol
SMILESOc1ccc(-c2sccc2CCBr)cc1O
InChIInChI=1S/C12H11BrO2S/c13-5-3-8-4-6-16-12(8)9-1-2-10(14)11(15)7-9/h1-2,4,6-7,14-15H,3,5H2
InChIKeyOHYRNCYWZSDKOT-UHFFFAOYSA-N
XLogP3.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-Hydroxyphenyl)-2-thienyl]phenol
CID 25093386
4-[4-(3-Hydroxyphenyl)thiophen-2-yl]phenol
CID 25093389
3-[4-(4-Hydroxyphenyl)-2-thienyl]phenol
CID 25093391
4-[5-(3-Hydroxyphenyl)-2-thienyl]benzene-1,2-diol
CID 25192476
4-(3-Ethylthiophen-2-yl)benzene-1,2-diol
CID 24875311
3-(Thiophen-2-YL)phenol
CID 3564196
3-[3-(4-Hydroxyphenyl)-2-thienyl]phenol
CID 25093395
4-(5-Chlorothiophen-2-yl)benzene-1,2-diol
CID 25130841
4-Thiophen-2-ylbenzene-1,2-diol
CID 25131492
4-Thiophen-3-ylbenzene-1,2-diol
CID 25131839
5-[5-(3,4-Dihydroxyphenyl)thiophen-2-yl]-3-iodobenzene-1,2-diol
CID 66546455
4-[5-(3,4-Dihydroxyphenyl)thiophen-2-yl]benzene-1,2-diol
CID 66548559

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromoethyl)thiophen-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[3-(2-bromoethyl)thiophen-2-yl]benzene-1,2-diol (CID 25130843) is 4-[3-(2-bromoethyl)thiophen-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(2-bromoethyl)thiophen-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(2-bromoethyl)thiophen-2-yl]benzene-1,2-diol is Oc1ccc(-c2sccc2CCBr)cc1O.
What is the InChIKey of 4-[3-(2-bromoethyl)thiophen-2-yl]benzene-1,2-diol?
The InChIKey is OHYRNCYWZSDKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2S/c13-5-3-8-4-6-16-12(8)9-1-2-10(14)11(15)7-9/h1-2,4,6-7,14-15H,3,5H2.
What are the key properties of 4-[3-(2-bromoethyl)thiophen-2-yl]benzene-1,2-diol?
4-[3-(2-bromoethyl)thiophen-2-yl]benzene-1,2-diol has a molecular weight of 299.19 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromoethyl)thiophen-2-yl]benzene-1,2-diol is sourced from PubChem (CID 25130843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).