methyl 2-bromo-4-methyl-3-methylsulfanylbenzoate

C10H11BrO2S — CID 130139687

IUPACmethyl 2-bromo-4-methyl-3-methylsulfanylbenzoate
SMILESCOC(=O)c1ccc(C)c(SC)c1Br
InChIInChI=1S/C10H11BrO2S/c1-6-4-5-7(10(12)13-2)8(11)9(6)14-3/h4-5H,1-3H3
InChIKeyHOHOXONWSPIXKF-UHFFFAOYSA-N
MW275.17 g/mol
LogP3.27
Rot. Bonds2

About methyl 2-bromo-4-methyl-3-methylsulfanylbenzoate

methyl 2-bromo-4-methyl-3-methylsulfanylbenzoate (PubChem CID 130139687) has the molecular formula C10H11BrO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is methyl 2-bromo-4-methyl-3-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-methyl-3-methylsulfanylbenzoate
PubChem CID130139687
Molecular FormulaC10H11BrO2S
Molecular Weight275.17 g/mol
Exact Mass273.97
IUPAC Namemethyl 2-bromo-4-methyl-3-methylsulfanylbenzoate
SMILESCOC(=O)c1ccc(C)c(SC)c1Br
InChIInChI=1S/C10H11BrO2S/c1-6-4-5-7(10(12)13-2)8(11)9(6)14-3/h4-5H,1-3H3
InChIKeyHOHOXONWSPIXKF-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 4-chloro-3-methyl-2-methylsulfanylbenzoate
CID 54088631
methyl 2-bromo-3-chloro-4-fluorobenzoate
CID 131090831
methyl 3-fluoro-4-methoxy-2-methylsulfanylbenzoate
CID 163198181
methyl 5-bromo-4-methylsulfanylpyridine-3-carboxylate
CID 178053827
methyl 3-hydroxy-2,4-dimethylbenzoate
CID 118991641
methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride
CID 135309344
dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate
CID 164920115
methyl 2-bromo-4-fluoro-3-nitrobenzoate
CID 131273963
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate
CID 57495652
methyl 2-methyl-5-(methylsulfanylamino)benzoate
CID 144982540

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-methyl-3-methylsulfanylbenzoate?
The IUPAC name of methyl 2-bromo-4-methyl-3-methylsulfanylbenzoate (CID 130139687) is methyl 2-bromo-4-methyl-3-methylsulfanylbenzoate.
What is the SMILES notation for methyl 2-bromo-4-methyl-3-methylsulfanylbenzoate?
The canonical SMILES for methyl 2-bromo-4-methyl-3-methylsulfanylbenzoate is COC(=O)c1ccc(C)c(SC)c1Br.
What is the InChIKey of methyl 2-bromo-4-methyl-3-methylsulfanylbenzoate?
The InChIKey is HOHOXONWSPIXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2S/c1-6-4-5-7(10(12)13-2)8(11)9(6)14-3/h4-5H,1-3H3.
What are the key properties of methyl 2-bromo-4-methyl-3-methylsulfanylbenzoate?
methyl 2-bromo-4-methyl-3-methylsulfanylbenzoate has a molecular weight of 275.17 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-methyl-3-methylsulfanylbenzoate is sourced from PubChem (CID 130139687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).