2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid

C11H11BrO3S — CID 118813812

IUPAC2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid
SMILESCSc1cccc(C(=O)O)c1C(=O)CCBr
InChIInChI=1S/C11H11BrO3S/c1-16-9-4-2-3-7(11(14)15)10(9)8(13)5-6-12/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeySLWIQKAGUPGOOY-UHFFFAOYSA-N
MW303.18 g/mol
LogP3.07
Rot. Bonds5

About 2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid

2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid (PubChem CID 118813812) has the molecular formula C11H11BrO3S and a molecular weight of 303.18 g/mol. Its IUPAC name is 2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid
PubChem CID118813812
Molecular FormulaC11H11BrO3S
Molecular Weight303.18 g/mol
Exact Mass301.96
IUPAC Name2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid
SMILESCSc1cccc(C(=O)O)c1C(=O)CCBr
InChIInChI=1S/C11H11BrO3S/c1-16-9-4-2-3-7(11(14)15)10(9)8(13)5-6-12/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeySLWIQKAGUPGOOY-UHFFFAOYSA-N
XLogP3.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 53.07
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

2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640730
2-methoxycarbonyl-3-methylsulfanylbenzoic acid
CID 91880800
3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid
CID 134649969
1-[2,6-bis(methylsulfanyl)phenyl]-3-chloropropan-1-one
CID 166641952
2-bromo-1-(2-methylsulfanylphenyl)ethanone
CID 22462171
3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one
CID 131474617
1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one
CID 166641924
3-(2-bromoethyl)-2-fluorobenzoic acid
CID 174686593
2-(1-bromo-2-oxopropyl)-3-methylsulfanylbenzoic acid
CID 131350960
1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one
CID 131382106
2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid
CID 23586491
3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 131309989

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid?
The IUPAC name of 2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid (CID 118813812) is 2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid?
The canonical SMILES for 2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid is CSc1cccc(C(=O)O)c1C(=O)CCBr.
What is the InChIKey of 2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid?
The InChIKey is SLWIQKAGUPGOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3S/c1-16-9-4-2-3-7(11(14)15)10(9)8(13)5-6-12/h2-4H,5-6H2,1H3,(H,14,15).
What are the key properties of 2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid?
2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid has a molecular weight of 303.18 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid is sourced from PubChem (CID 118813812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).