ethyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate

C11H13BrO3S — CID 117490533

IUPACethyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1c(Br)cccc1SC
InChIInChI=1S/C11H13BrO3S/c1-3-15-11(14)10(13)9-7(12)5-4-6-8(9)16-2/h4-6,10,13H,3H2,1-2H3
InChIKeyKCEVIQKROIXAFC-UHFFFAOYSA-N
MW305.19 g/mol
LogP2.77
Rot. Bonds4

About ethyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate

ethyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate (PubChem CID 117490533) has the molecular formula C11H13BrO3S and a molecular weight of 305.19 g/mol. Its IUPAC name is ethyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate
PubChem CID117490533
Molecular FormulaC11H13BrO3S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC Nameethyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1c(Br)cccc1SC
InChIInChI=1S/C11H13BrO3S/c1-3-15-11(14)10(13)9-7(12)5-4-6-8(9)16-2/h4-6,10,13H,3H2,1-2H3
InChIKeyKCEVIQKROIXAFC-UHFFFAOYSA-N
XLogP2.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate
CID 117470273
ethyl 2-[2-bromo-6-(methoxymethyl)phenyl]-2-hydroxyacetate
CID 117487970
ethyl 2-bromo-3-methylsulfanylbenzoate
CID 91880914
ethyl 2-(6-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetate
CID 117490283
1-(2-bromo-6-methylsulfanylphenyl)-2,2-dichloroethanol
CID 164892735
2-(2-bromo-6-methylsulfanylphenyl)propan-1-amine
CID 117404152
ethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate
CID 117492075
ethyl 2-(3-bromo-2-methoxy-6-methylphenyl)-2-hydroxyacetate
CID 117487989
ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate
CID 171865642
methyl 2-hydroxy-2-(2-methoxy-6-methylsulfanylphenyl)acetate
CID 117357886
ethyl 2-(2-bromo-3-chloro-6-fluorophenyl)-2-hydroxyacetate
CID 117496369
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate (CID 117490533) is ethyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate is CCOC(=O)C(O)c1c(Br)cccc1SC.
What is the InChIKey of ethyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate?
The InChIKey is KCEVIQKROIXAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3S/c1-3-15-11(14)10(13)9-7(12)5-4-6-8(9)16-2/h4-6,10,13H,3H2,1-2H3.
What are the key properties of ethyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate?
ethyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate has a molecular weight of 305.19 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117490533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).