2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid

C11H11BrO4S — CID 134657534

IUPAC2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
SMILESO=C(CCBr)c1ccc(C(O)C(=O)O)c(S)c1
InChIInChI=1S/C11H11BrO4S/c12-4-3-8(13)6-1-2-7(9(17)5-6)10(14)11(15)16/h1-2,5,10,14,17H,3-4H2,(H,15,16)
InChIKeyOVRSHJORPHCGHW-UHFFFAOYSA-N
MW319.18 g/mol
LogP2.06
Rot. Bonds5

About 2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid

2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid (PubChem CID 134657534) has the molecular formula C11H11BrO4S and a molecular weight of 319.18 g/mol. Its IUPAC name is 2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
PubChem CID134657534
Molecular FormulaC11H11BrO4S
Molecular Weight319.18 g/mol
Exact Mass317.96
IUPAC Name2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
SMILESO=C(CCBr)c1ccc(C(O)C(=O)O)c(S)c1
InChIInChI=1S/C11H11BrO4S/c12-4-3-8(13)6-1-2-7(9(17)5-6)10(14)11(15)16/h1-2,5,10,14,17H,3-4H2,(H,15,16)
InChIKeyOVRSHJORPHCGHW-UHFFFAOYSA-N
XLogP2.06
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 135741133
2-[5-(3-bromopropanoyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134656604
2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid
CID 134642364
1-(3-amino-4-sulfanylphenyl)-3-bromopropan-1-one
CID 118801909
3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one
CID 130777647
2-[2-(bromomethyl)-4-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656322
2-[4-(3-chloropropanoyl)-2-fluorophenyl]-2-hydroxyacetic acid
CID 118829620
3-bromo-1-[4-(difluoromethyl)-3-fluorophenyl]propan-1-one
CID 134625407
3-bromo-1-[3-(bromomethyl)-4-(difluoromethyl)phenyl]propan-1-one
CID 131405733
2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid
CID 118830781
3-bromo-1-[3-(difluoromethyl)-4-fluorophenyl]propan-1-one
CID 134625282
2-[3-bromo-5-(3-bromopropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656150

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid (CID 134657534) is 2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid is O=C(CCBr)c1ccc(C(O)C(=O)O)c(S)c1.
What is the InChIKey of 2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid?
The InChIKey is OVRSHJORPHCGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4S/c12-4-3-8(13)6-1-2-7(9(17)5-6)10(14)11(15)16/h1-2,5,10,14,17H,3-4H2,(H,15,16).
What are the key properties of 2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid?
2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid has a molecular weight of 319.18 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).