2-[(4-bromo-2-methylphenyl)methylsulfinyl]acetic acid

C10H11BrO3S — CID 122156890

IUPAC2-[(4-bromo-2-methylphenyl)methylsulfinyl]acetic acid
SMILESCc1cc(Br)ccc1CS(=O)CC(=O)O
InChIInChI=1S/C10H11BrO3S/c1-7-4-9(11)3-2-8(7)5-15(14)6-10(12)13/h2-4H,5-6H2,1H3,(H,12,13)
InChIKeyZGVSBGWRIXXFKH-UHFFFAOYSA-N
MW291.17 g/mol
LogP2.09
Rot. Bonds4

About 2-[(4-bromo-2-methylphenyl)methylsulfinyl]acetic acid

2-[(4-bromo-2-methylphenyl)methylsulfinyl]acetic acid (PubChem CID 122156890) has the molecular formula C10H11BrO3S and a molecular weight of 291.17 g/mol. Its IUPAC name is 2-[(4-bromo-2-methylphenyl)methylsulfinyl]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-methylphenyl)methylsulfinyl]acetic acid
PubChem CID122156890
Molecular FormulaC10H11BrO3S
Molecular Weight291.17 g/mol
Exact Mass289.96
IUPAC Name2-[(4-bromo-2-methylphenyl)methylsulfinyl]acetic acid
SMILESCc1cc(Br)ccc1CS(=O)CC(=O)O
InChIInChI=1S/C10H11BrO3S/c1-7-4-9(11)3-2-8(7)5-15(14)6-10(12)13/h2-4H,5-6H2,1H3,(H,12,13)
InChIKeyZGVSBGWRIXXFKH-UHFFFAOYSA-N
XLogP2.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(S)-(2,5-dimethylphenyl)methylsulfinyl]acetic acid
CID 94208367
2-[(2,5-dimethylphenyl)methylsulfinyl]acetic acid
CID 61481698
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one
CID 58139329
2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]acetic acid
CID 60983231
3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid
CID 120525052
2-(4-bromo-2-methylphenyl)acetohydrazide
CID 166828738
(4-bromo-2-methylphenyl)methanamine;methanol
CID 142518771
2-[(5-chloro-2-fluorophenyl)methylsulfinyl]acetic acid
CID 103049315
3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid
CID 114485094
2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 110007537
N-[(4-bromo-2-methylphenyl)methyl]hydroxylamine
CID 54220149

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methylphenyl)methylsulfinyl]acetic acid?
The IUPAC name of 2-[(4-bromo-2-methylphenyl)methylsulfinyl]acetic acid (CID 122156890) is 2-[(4-bromo-2-methylphenyl)methylsulfinyl]acetic acid.
What is the SMILES notation for 2-[(4-bromo-2-methylphenyl)methylsulfinyl]acetic acid?
The canonical SMILES for 2-[(4-bromo-2-methylphenyl)methylsulfinyl]acetic acid is Cc1cc(Br)ccc1CS(=O)CC(=O)O.
What is the InChIKey of 2-[(4-bromo-2-methylphenyl)methylsulfinyl]acetic acid?
The InChIKey is ZGVSBGWRIXXFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3S/c1-7-4-9(11)3-2-8(7)5-15(14)6-10(12)13/h2-4H,5-6H2,1H3,(H,12,13).
What are the key properties of 2-[(4-bromo-2-methylphenyl)methylsulfinyl]acetic acid?
2-[(4-bromo-2-methylphenyl)methylsulfinyl]acetic acid has a molecular weight of 291.17 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methylphenyl)methylsulfinyl]acetic acid is sourced from PubChem (CID 122156890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).