ethyl 2-(4-bromo-5-chloro-2-methylthiophen-3-yl)-2-hydroxyacetate

C9H10BrClO3S — CID 70818320

IUPACethyl 2-(4-bromo-5-chloro-2-methylthiophen-3-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1c(C)sc(Cl)c1Br
InChIInChI=1S/C9H10BrClO3S/c1-3-14-9(13)7(12)5-4(2)15-8(11)6(5)10/h7,12H,3H2,1-2H3
InChIKeyDZVIGHSUMIPJFC-UHFFFAOYSA-N
MW313.60 g/mol
LogP3.07
Rot. Bonds3

About ethyl 2-(4-bromo-5-chloro-2-methylthiophen-3-yl)-2-hydroxyacetate

ethyl 2-(4-bromo-5-chloro-2-methylthiophen-3-yl)-2-hydroxyacetate (PubChem CID 70818320) has the molecular formula C9H10BrClO3S and a molecular weight of 313.60 g/mol. Its IUPAC name is ethyl 2-(4-bromo-5-chloro-2-methylthiophen-3-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-5-chloro-2-methylthiophen-3-yl)-2-hydroxyacetate
PubChem CID70818320
Molecular FormulaC9H10BrClO3S
Molecular Weight313.60 g/mol
Exact Mass311.92
IUPAC Nameethyl 2-(4-bromo-5-chloro-2-methylthiophen-3-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1c(C)sc(Cl)c1Br
InChIInChI=1S/C9H10BrClO3S/c1-3-14-9(13)7(12)5-4(2)15-8(11)6(5)10/h7,12H,3H2,1-2H3
InChIKeyDZVIGHSUMIPJFC-UHFFFAOYSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.60
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate
CID 126615845
ethyl 2-(2-bromo-3-chloro-6-fluorophenyl)-2-hydroxyacetate
CID 117496369
ethyl 2-(3-bromo-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate
CID 117487979
ethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate
CID 117492075
ethyl 2-(4-bromo-2,5-dimethylthiophen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 70818352
ethyl 2-bromo-2-hydroxyacetate
CID 57173380
ethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate
CID 117400438
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate
CID 117490533
ethyl 2-(3-bromo-2-methoxy-6-methylphenyl)-2-hydroxyacetate
CID 117487989
ethyl 2-[2-bromo-6-(methoxymethyl)phenyl]-2-hydroxyacetate
CID 117487970

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-5-chloro-2-methylthiophen-3-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(4-bromo-5-chloro-2-methylthiophen-3-yl)-2-hydroxyacetate (CID 70818320) is ethyl 2-(4-bromo-5-chloro-2-methylthiophen-3-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(4-bromo-5-chloro-2-methylthiophen-3-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(4-bromo-5-chloro-2-methylthiophen-3-yl)-2-hydroxyacetate is CCOC(=O)C(O)c1c(C)sc(Cl)c1Br.
What is the InChIKey of ethyl 2-(4-bromo-5-chloro-2-methylthiophen-3-yl)-2-hydroxyacetate?
The InChIKey is DZVIGHSUMIPJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO3S/c1-3-14-9(13)7(12)5-4(2)15-8(11)6(5)10/h7,12H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-bromo-5-chloro-2-methylthiophen-3-yl)-2-hydroxyacetate?
ethyl 2-(4-bromo-5-chloro-2-methylthiophen-3-yl)-2-hydroxyacetate has a molecular weight of 313.60 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-5-chloro-2-methylthiophen-3-yl)-2-hydroxyacetate is sourced from PubChem (CID 70818320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).