2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid

C11H13BrO3S — CID 60666746

IUPAC2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid
SMILESCOc1ccc(Br)cc1CSC(C)C(=O)O
InChIInChI=1S/C11H13BrO3S/c1-7(11(13)14)16-6-8-5-9(12)3-4-10(8)15-2/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyGDNWWHAUEJCKNZ-UHFFFAOYSA-N
MW305.19 g/mol
LogP3.16
Rot. Bonds5

About 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid

2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid (PubChem CID 60666746) has the molecular formula C11H13BrO3S and a molecular weight of 305.19 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid
PubChem CID60666746
Molecular FormulaC11H13BrO3S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid
SMILESCOc1ccc(Br)cc1CSC(C)C(=O)O
InChIInChI=1S/C11H13BrO3S/c1-7(11(13)14)16-6-8-5-9(12)3-4-10(8)15-2/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyGDNWWHAUEJCKNZ-UHFFFAOYSA-N
XLogP3.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43092549
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid
CID 105353057
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
(2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119244111
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid
CID 114380687
propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate
CID 82550039
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-methylpropanamide
CID 110788017
(2R)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N,N-dimethylpropanamide
CID 95601576
2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62311881
2-[(5-bromo-2-methoxyphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 63065906
4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382052
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-prop-2-ynylpropanamide
CID 86919580

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid (CID 60666746) is 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid is COc1ccc(Br)cc1CSC(C)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid?
The InChIKey is GDNWWHAUEJCKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3S/c1-7(11(13)14)16-6-8-5-9(12)3-4-10(8)15-2/h3-5,7H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid?
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid has a molecular weight of 305.19 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 60666746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).