3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid

C11H11BrO3S — CID 134649969

IUPAC3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid
SMILESCSc1ccc(C(=O)O)cc1C(=O)CCBr
InChIInChI=1S/C11H11BrO3S/c1-16-10-3-2-7(11(14)15)6-8(10)9(13)4-5-12/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyIYOBVEXVGZXIAV-UHFFFAOYSA-N
MW303.18 g/mol
LogP3.07
Rot. Bonds5

About 3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid

3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid (PubChem CID 134649969) has the molecular formula C11H11BrO3S and a molecular weight of 303.18 g/mol. Its IUPAC name is 3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid
PubChem CID134649969
Molecular FormulaC11H11BrO3S
Molecular Weight303.18 g/mol
Exact Mass301.96
IUPAC Name3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid
SMILESCSc1ccc(C(=O)O)cc1C(=O)CCBr
InChIInChI=1S/C11H11BrO3S/c1-16-10-3-2-7(11(14)15)6-8(10)9(13)4-5-12/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyIYOBVEXVGZXIAV-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

1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one
CID 166641924
4-bromo-3-(3-bromopropanoyl)benzoic acid
CID 134627848
3-acetyl-4-methylsulfanylbenzoic acid
CID 22745163
3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 131309989
3-(2-bromopropanoyl)-4-methylsulfanylbenzoic acid
CID 134649959
2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid
CID 118813812
4-bromo-3-methylsulfanylbenzoic acid
CID 86047371
1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one
CID 134615583
4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid
CID 82052206
2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone
CID 22462174
3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid
CID 23204630
3-(3-chloropropanoyl)-4-methylbenzoic acid
CID 82052204

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid?
The IUPAC name of 3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid (CID 134649969) is 3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid.
What is the SMILES notation for 3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid?
The canonical SMILES for 3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid is CSc1ccc(C(=O)O)cc1C(=O)CCBr.
What is the InChIKey of 3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid?
The InChIKey is IYOBVEXVGZXIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3S/c1-16-10-3-2-7(11(14)15)6-8(10)9(13)4-5-12/h2-3,6H,4-5H2,1H3,(H,14,15).
What are the key properties of 3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid?
3-(3-bromopropanoyl)-4-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 3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid is sourced from PubChem (CID 134649969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).