2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid

C12H13BrO4S — CID 134657840

IUPAC2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid
SMILESCSc1ccc(C(Br)C(C)=O)c(C(O)C(=O)O)c1
InChIInChI=1S/C12H13BrO4S/c1-6(14)10(13)8-4-3-7(18-2)5-9(8)11(15)12(16)17/h3-5,10-11,15H,1-2H3,(H,16,17)
InChIKeyVGTVXPUTKOQUQR-UHFFFAOYSA-N
MW333.20 g/mol
LogP2.55
Rot. Bonds5

About 2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid

2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid (PubChem CID 134657840) has the molecular formula C12H13BrO4S and a molecular weight of 333.20 g/mol. Its IUPAC name is 2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid
PubChem CID134657840
Molecular FormulaC12H13BrO4S
Molecular Weight333.20 g/mol
Exact Mass331.97
IUPAC Name2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid
SMILESCSc1ccc(C(Br)C(C)=O)c(C(O)C(=O)O)c1
InChIInChI=1S/C12H13BrO4S/c1-6(14)10(13)8-4-3-7(18-2)5-9(8)11(15)12(16)17/h3-5,10-11,15H,1-2H3,(H,16,17)
InChIKeyVGTVXPUTKOQUQR-UHFFFAOYSA-N
XLogP2.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-bromo-2-oxopropyl)-5-hydroxyphenyl]-2-hydroxyacetic acid
CID 135741136
1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131411578
2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid
CID 170837148
1-(2-amino-5-methylsulfanylphenyl)-1-bromopropan-2-one
CID 130788193
2-(1-bromo-2-oxopropyl)-4-methylsulfanylbenzaldehyde
CID 131588263
2-[4-(1-bromo-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 118835510
2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid
CID 118851199
1-bromo-1-(4-methylsulfanylphenyl)propan-2-one
CID 116859812
2-[2-(3-chloropropyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 118836580
2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 118831083
2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740698
1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one
CID 131054365

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid (CID 134657840) is 2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid is CSc1ccc(C(Br)C(C)=O)c(C(O)C(=O)O)c1.
What is the InChIKey of 2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid?
The InChIKey is VGTVXPUTKOQUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4S/c1-6(14)10(13)8-4-3-7(18-2)5-9(8)11(15)12(16)17/h3-5,10-11,15H,1-2H3,(H,16,17).
What are the key properties of 2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid?
2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid has a molecular weight of 333.20 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).