methyl 2-(2-bromophenyl)sulfanyl-2-methylpropanoate

C11H13BrO2S — CID 116854007

IUPACmethyl 2-(2-bromophenyl)sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Sc1ccccc1Br
InChIInChI=1S/C11H13BrO2S/c1-11(2,10(13)14-3)15-9-7-5-4-6-8(9)12/h4-7H,1-3H3
InChIKeyFSMVZDJFODJMDR-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.49
Rot. Bonds3

About methyl 2-(2-bromophenyl)sulfanyl-2-methylpropanoate

methyl 2-(2-bromophenyl)sulfanyl-2-methylpropanoate (PubChem CID 116854007) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is methyl 2-(2-bromophenyl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2-bromophenyl)sulfanyl-2-methylpropanoate
PubChem CID116854007
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Namemethyl 2-(2-bromophenyl)sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Sc1ccccc1Br
InChIInChI=1S/C11H13BrO2S/c1-11(2,10(13)14-3)15-9-7-5-4-6-8(9)12/h4-7H,1-3H3
InChIKeyFSMVZDJFODJMDR-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 102280536
ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate
CID 143618447
methyl (E)-2-(2-bromophenyl)sulfanyl-3-hydroxyprop-2-enoate
CID 54597815
methyl 3-(2-bromophenyl)sulfinyl-2,2-dimethylpropanoate
CID 79620621
methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 67054765
methyl 2-amino-4-(2-bromophenyl)sulfanylbutanoate
CID 63033205
methyl 2-fluoro-2-(2-methylsulfanylphenyl)propanoate
CID 105485565
3-[(2-bromophenyl)sulfanyl-methylamino]-3-methylbutan-2-one
CID 144522144
methyl 2-(2-bromophenyl)-2-(3-fluorophenyl)-2-hydroxyacetate
CID 171477875
2-(2-hydroxyphenyl)sulfanyl-2-methylpropanoic acid
CID 82237250
methyl 2-(2-bromophenyl)-2-oxoacetate
CID 10890094
methyl (E)-5-(2-bromophenyl)-2,2-dimethylpent-4-enoate
CID 146417505

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromophenyl)sulfanyl-2-methylpropanoate?
The IUPAC name of methyl 2-(2-bromophenyl)sulfanyl-2-methylpropanoate (CID 116854007) is methyl 2-(2-bromophenyl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for methyl 2-(2-bromophenyl)sulfanyl-2-methylpropanoate?
The canonical SMILES for methyl 2-(2-bromophenyl)sulfanyl-2-methylpropanoate is COC(=O)C(C)(C)Sc1ccccc1Br.
What is the InChIKey of methyl 2-(2-bromophenyl)sulfanyl-2-methylpropanoate?
The InChIKey is FSMVZDJFODJMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S/c1-11(2,10(13)14-3)15-9-7-5-4-6-8(9)12/h4-7H,1-3H3.
What are the key properties of methyl 2-(2-bromophenyl)sulfanyl-2-methylpropanoate?
methyl 2-(2-bromophenyl)sulfanyl-2-methylpropanoate has a molecular weight of 289.19 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromophenyl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 116854007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).