methyl 2-(2-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate

C13H11BrO3S — CID 171477878

IUPACmethyl 2-(2-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate
SMILESCOC(=O)C(O)(c1cccs1)c1ccccc1Br
InChIInChI=1S/C13H11BrO3S/c1-17-12(15)13(16,11-7-4-8-18-11)9-5-2-3-6-10(9)14/h2-8,16H,1H3
InChIKeyBENBCELKWCNNCN-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.92
Rot. Bonds3

About methyl 2-(2-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate

methyl 2-(2-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 171477878) has the molecular formula C13H11BrO3S and a molecular weight of 327.20 g/mol. Its IUPAC name is methyl 2-(2-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

Compound Namemethyl 2-(2-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate
PubChem CID171477878
Molecular FormulaC13H11BrO3S
Molecular Weight327.20 g/mol
Exact Mass325.96
IUPAC Namemethyl 2-(2-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate
SMILESCOC(=O)C(O)(c1cccs1)c1ccccc1Br
InChIInChI=1S/C13H11BrO3S/c1-17-12(15)13(16,11-7-4-8-18-11)9-5-2-3-6-10(9)14/h2-8,16H,1H3
InChIKeyBENBCELKWCNNCN-UHFFFAOYSA-N
XLogP2.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylacetate
CID 118798449
methyl 2-(2-bromophenyl)-2-(3-fluorophenyl)-2-hydroxyacetate
CID 171477875
1-hydroxy-1,1-dithiophen-2-ylpropan-2-one
CID 23553455
dimethyl (2R)-3-diazo-2-hydroxy-2-thiophen-2-ylbutanedioate
CID 164683814
bromomethane;2-hydroxy-2,2-dithiophen-2-ylacetate
CID 19968462
2-hydroxy-2-(2-methoxyphenyl)-N'-(4-methylphenyl)-2-thiophen-2-ylacetohydrazide
CID 3479153
1-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 59386620
methyl 3-hydroxy-2-methyl-3-thiophen-2-ylbutanoate
CID 72784913
methyl 3-(2-bromophenyl)-3-hydroxybutanoate
CID 171366058
2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 15752893
2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate
CID 141178133
methyl 2-(2-chlorophenyl)-2-(ethylamino)-2-thiophen-2-ylacetate;hydrochloride
CID 67172929

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate?
The IUPAC name of methyl 2-(2-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate (CID 171477878) is methyl 2-(2-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate.
What is the SMILES notation for methyl 2-(2-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate?
The canonical SMILES for methyl 2-(2-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate is COC(=O)C(O)(c1cccs1)c1ccccc1Br.
What is the InChIKey of methyl 2-(2-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate?
The InChIKey is BENBCELKWCNNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3S/c1-17-12(15)13(16,11-7-4-8-18-11)9-5-2-3-6-10(9)14/h2-8,16H,1H3.
What are the key properties of methyl 2-(2-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate?
methyl 2-(2-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 327.20 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 171477878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).