2-(1-bromo-2-oxopropyl)-3-methylsulfanylbenzoic acid

C11H11BrO3S — CID 131350960

IUPAC2-(1-bromo-2-oxopropyl)-3-methylsulfanylbenzoic acid
SMILESCSc1cccc(C(=O)O)c1C(Br)C(C)=O
InChIInChI=1S/C11H11BrO3S/c1-6(13)10(12)9-7(11(14)15)4-3-5-8(9)16-2/h3-5,10H,1-2H3,(H,14,15)
InChIKeyUDQJMWLQIFNDIB-UHFFFAOYSA-N
MW303.18 g/mol
LogP3.13
Rot. Bonds4

About 2-(1-bromo-2-oxopropyl)-3-methylsulfanylbenzoic acid

2-(1-bromo-2-oxopropyl)-3-methylsulfanylbenzoic acid (PubChem CID 131350960) has the molecular formula C11H11BrO3S and a molecular weight of 303.18 g/mol. Its IUPAC name is 2-(1-bromo-2-oxopropyl)-3-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-(1-bromo-2-oxopropyl)-3-methylsulfanylbenzoic acid
PubChem CID131350960
Molecular FormulaC11H11BrO3S
Molecular Weight303.18 g/mol
Exact Mass301.96
IUPAC Name2-(1-bromo-2-oxopropyl)-3-methylsulfanylbenzoic acid
SMILESCSc1cccc(C(=O)O)c1C(Br)C(C)=O
InChIInChI=1S/C11H11BrO3S/c1-6(13)10(12)9-7(11(14)15)4-3-5-8(9)16-2/h3-5,10H,1-2H3,(H,14,15)
InChIKeyUDQJMWLQIFNDIB-UHFFFAOYSA-N
XLogP3.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 53.13
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-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one
CID 134615723
1-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-2-one
CID 134615686
2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid
CID 23586491
2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid
CID 118813812
3-bromo-2-(1-chloro-2-oxopropyl)benzoic acid
CID 131376598
2-methoxycarbonyl-3-methylsulfanylbenzoic acid
CID 91880800
1-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one
CID 130777829
2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one
CID 130896284
1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615787
3-methylsulfanyl-1-benzothiophene-7-carboxylic acid
CID 18784106
4-methylsulfanyl-1H-indole-3-carboxylic acid
CID 83916577
2-methylsulfanylbenzoate
CID 6932478

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-oxopropyl)-3-methylsulfanylbenzoic acid?
The IUPAC name of 2-(1-bromo-2-oxopropyl)-3-methylsulfanylbenzoic acid (CID 131350960) is 2-(1-bromo-2-oxopropyl)-3-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-(1-bromo-2-oxopropyl)-3-methylsulfanylbenzoic acid?
The canonical SMILES for 2-(1-bromo-2-oxopropyl)-3-methylsulfanylbenzoic acid is CSc1cccc(C(=O)O)c1C(Br)C(C)=O.
What is the InChIKey of 2-(1-bromo-2-oxopropyl)-3-methylsulfanylbenzoic acid?
The InChIKey is UDQJMWLQIFNDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3S/c1-6(13)10(12)9-7(11(14)15)4-3-5-8(9)16-2/h3-5,10H,1-2H3,(H,14,15).
What are the key properties of 2-(1-bromo-2-oxopropyl)-3-methylsulfanylbenzoic acid?
2-(1-bromo-2-oxopropyl)-3-methylsulfanylbenzoic acid has a molecular weight of 303.18 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-oxopropyl)-3-methylsulfanylbenzoic acid is sourced from PubChem (CID 131350960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).