ethyl 5-bromo-2-hydroxy-3-methyl-4-methylsulfanylbenzoate

C11H13BrO3S — CID 676949

IUPACethyl 5-bromo-2-hydroxy-3-methyl-4-methylsulfanylbenzoate
SMILESCCOC(=O)c1cc(Br)c(SC)c(C)c1O
InChIInChI=1S/C11H13BrO3S/c1-4-15-11(14)7-5-8(12)10(16-3)6(2)9(7)13/h5,13H,4H2,1-3H3
InChIKeyXZZZHRRKMPIREY-UHFFFAOYSA-N
MW305.19 g/mol
LogP3.36
Rot. Bonds3

About ethyl 5-bromo-2-hydroxy-3-methyl-4-methylsulfanylbenzoate

ethyl 5-bromo-2-hydroxy-3-methyl-4-methylsulfanylbenzoate (PubChem CID 676949) has the molecular formula C11H13BrO3S and a molecular weight of 305.19 g/mol. Its IUPAC name is ethyl 5-bromo-2-hydroxy-3-methyl-4-methylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-hydroxy-3-methyl-4-methylsulfanylbenzoate
PubChem CID676949
Molecular FormulaC11H13BrO3S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC Nameethyl 5-bromo-2-hydroxy-3-methyl-4-methylsulfanylbenzoate
SMILESCCOC(=O)c1cc(Br)c(SC)c(C)c1O
InChIInChI=1S/C11H13BrO3S/c1-4-15-11(14)7-5-8(12)10(16-3)6(2)9(7)13/h5,13H,4H2,1-3H3
InChIKeyXZZZHRRKMPIREY-UHFFFAOYSA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-bromo-2,4-difluorobenzoate
CID 79018456
ethyl 2,5-dibromo-4-fluorobenzoate
CID 79016537
ethyl 2-bromo-4-methylsulfanylbenzoate
CID 91880743
ethyl 3,4-dimethyl-2-methylsulfanylbenzoate
CID 18978007
ethyl 2,5-dibromo-4-propanoylbenzoate
CID 142541176
ethyl 5-bromo-4-chloro-2-hydroxybenzoate
CID 19701624
ethyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 131016117
ethyl 2,3,5-trihydroxybenzoate
CID 139843169
2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502195
ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate
CID 2775029
ethyl 2,3,5-tribromobenzoate
CID 112694304
ethyl 3,5-difluoro-4-methylsulfanylbenzoate
CID 164893632

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-hydroxy-3-methyl-4-methylsulfanylbenzoate?
The IUPAC name of ethyl 5-bromo-2-hydroxy-3-methyl-4-methylsulfanylbenzoate (CID 676949) is ethyl 5-bromo-2-hydroxy-3-methyl-4-methylsulfanylbenzoate.
What is the SMILES notation for ethyl 5-bromo-2-hydroxy-3-methyl-4-methylsulfanylbenzoate?
The canonical SMILES for ethyl 5-bromo-2-hydroxy-3-methyl-4-methylsulfanylbenzoate is CCOC(=O)c1cc(Br)c(SC)c(C)c1O.
What is the InChIKey of ethyl 5-bromo-2-hydroxy-3-methyl-4-methylsulfanylbenzoate?
The InChIKey is XZZZHRRKMPIREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3S/c1-4-15-11(14)7-5-8(12)10(16-3)6(2)9(7)13/h5,13H,4H2,1-3H3.
What are the key properties of ethyl 5-bromo-2-hydroxy-3-methyl-4-methylsulfanylbenzoate?
ethyl 5-bromo-2-hydroxy-3-methyl-4-methylsulfanylbenzoate has a molecular weight of 305.19 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-hydroxy-3-methyl-4-methylsulfanylbenzoate is sourced from PubChem (CID 676949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).