methyl 2-bromo-3-(4-methylsulfanylphenoxy)propanoate

C11H13BrO3S — CID 81091914

IUPACmethyl 2-bromo-3-(4-methylsulfanylphenoxy)propanoate
SMILESCOC(=O)C(Br)COc1ccc(SC)cc1
InChIInChI=1S/C11H13BrO3S/c1-14-11(13)10(12)7-15-8-3-5-9(16-2)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyBFWOLPLXZKSZRH-UHFFFAOYSA-N
MW305.19 g/mol
LogP2.72
Rot. Bonds5

About methyl 2-bromo-3-(4-methylsulfanylphenoxy)propanoate

methyl 2-bromo-3-(4-methylsulfanylphenoxy)propanoate (PubChem CID 81091914) has the molecular formula C11H13BrO3S and a molecular weight of 305.19 g/mol. Its IUPAC name is methyl 2-bromo-3-(4-methylsulfanylphenoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(4-methylsulfanylphenoxy)propanoate
PubChem CID81091914
Molecular FormulaC11H13BrO3S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC Namemethyl 2-bromo-3-(4-methylsulfanylphenoxy)propanoate
SMILESCOC(=O)C(Br)COc1ccc(SC)cc1
InChIInChI=1S/C11H13BrO3S/c1-14-11(13)10(12)7-15-8-3-5-9(16-2)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyBFWOLPLXZKSZRH-UHFFFAOYSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3-(4-methoxyphenoxy)propanoate
CID 81091606
methyl 2-bromo-3-(2-methylsulfanylphenoxy)propanoate
CID 81091823
methyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate
CID 81092453
2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid
CID 65441613
2-(4-methylsulfanylphenoxy)acetohydrazide
CID 16656066
1-(methylamino)-3-(4-methylsulfanylphenoxy)propan-2-ol
CID 63647814
methyl 2-methyl-4-(4-methylsulfanylphenoxy)but-2-enoate
CID 77074671
1-(2,3-dimethylbutoxy)-4-methylsulfanylbenzene
CID 170050280
methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate
CID 81092547
methyl 2-[4-(2-methylpropoxy)phenyl]propanoate
CID 135079153
methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate
CID 114671584
methyl 2-bromo-3-[(5-chloro-3-pyridinyl)oxy]propanoate
CID 81092460

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(4-methylsulfanylphenoxy)propanoate?
The IUPAC name of methyl 2-bromo-3-(4-methylsulfanylphenoxy)propanoate (CID 81091914) is methyl 2-bromo-3-(4-methylsulfanylphenoxy)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(4-methylsulfanylphenoxy)propanoate?
The canonical SMILES for methyl 2-bromo-3-(4-methylsulfanylphenoxy)propanoate is COC(=O)C(Br)COc1ccc(SC)cc1.
What is the InChIKey of methyl 2-bromo-3-(4-methylsulfanylphenoxy)propanoate?
The InChIKey is BFWOLPLXZKSZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3S/c1-14-11(13)10(12)7-15-8-3-5-9(16-2)6-4-8/h3-6,10H,7H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(4-methylsulfanylphenoxy)propanoate?
methyl 2-bromo-3-(4-methylsulfanylphenoxy)propanoate has a molecular weight of 305.19 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(4-methylsulfanylphenoxy)propanoate is sourced from PubChem (CID 81091914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).