2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid

C12H13BrO3S — CID 170837148

IUPAC2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid
SMILESCSc1ccc(CC(=O)O)c(C(Br)C(C)=O)c1
InChIInChI=1S/C12H13BrO3S/c1-7(14)12(13)10-6-9(17-2)4-3-8(10)5-11(15)16/h3-4,6,12H,5H2,1-2H3,(H,15,16)
InChIKeyOGHNAKBVBMLYDK-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.06
Rot. Bonds5

About 2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid

2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid (PubChem CID 170837148) has the molecular formula C12H13BrO3S and a molecular weight of 317.20 g/mol. Its IUPAC name is 2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid
PubChem CID170837148
Molecular FormulaC12H13BrO3S
Molecular Weight317.20 g/mol
Exact Mass315.98
IUPAC Name2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid
SMILESCSc1ccc(CC(=O)O)c(C(Br)C(C)=O)c1
InChIInChI=1S/C12H13BrO3S/c1-7(14)12(13)10-6-9(17-2)4-3-8(10)5-11(15)16/h3-4,6,12H,5H2,1-2H3,(H,15,16)
InChIKeyOGHNAKBVBMLYDK-UHFFFAOYSA-N
XLogP3.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-5-methylsulfanylphenyl)-1-bromopropan-2-one
CID 130788193
2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 134657840
2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid
CID 170837181
1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131411578
2-(1-bromo-2-oxopropyl)-4-methylsulfanylbenzaldehyde
CID 131588263
1-bromo-1-(4-methylsulfanylphenyl)propan-2-one
CID 116859812
3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid
CID 91881319
2-[2-(1-bromo-2-oxopropyl)-5-ethylphenyl]acetic acid
CID 170837279
1-bromo-1-[2-(bromomethyl)-5-methylphenyl]propan-2-one
CID 131215304
2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid
CID 131320344
1-bromo-1-[5-chloro-2-(hydroxymethyl)phenyl]propan-2-one
CID 130864232
2-[2-(cyanomethyl)-5-methylsulfanylphenyl]acetic acid
CID 91881726

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid?
The IUPAC name of 2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid (CID 170837148) is 2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid?
The canonical SMILES for 2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid is CSc1ccc(CC(=O)O)c(C(Br)C(C)=O)c1.
What is the InChIKey of 2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid?
The InChIKey is OGHNAKBVBMLYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3S/c1-7(14)12(13)10-6-9(17-2)4-3-8(10)5-11(15)16/h3-4,6,12H,5H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid?
2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid has a molecular weight of 317.20 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid is sourced from PubChem (CID 170837148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).