4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid

C11H12BrNO3S — CID 115381842

IUPAC4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESCN(C)C(=O)CSc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H12BrNO3S/c1-13(2)10(14)6-17-9-5-7(12)3-4-8(9)11(15)16/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyUYLZOQZLOKSGCI-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.33
Rot. Bonds4

About 4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid

4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 115381842) has the molecular formula C11H12BrNO3S and a molecular weight of 318.19 g/mol. Its IUPAC name is 4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID115381842
Molecular FormulaC11H12BrNO3S
Molecular Weight318.19 g/mol
Exact Mass316.97
IUPAC Name4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESCN(C)C(=O)CSc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H12BrNO3S/c1-13(2)10(14)6-17-9-5-7(12)3-4-8(9)11(15)16/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyUYLZOQZLOKSGCI-UHFFFAOYSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid
CID 115382038
4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid
CID 115381789
4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
CID 43375091
2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid
CID 115381821
4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid
CID 115381889
4-bromo-2-pentan-3-ylsulfanylbenzoic acid
CID 115381940
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
2-amino-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 114234233
4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid
CID 61448927
4-bromo-2-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbenzoic acid
CID 115381756

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid (CID 115381842) is 4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid is CN(C)C(=O)CSc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is UYLZOQZLOKSGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3S/c1-13(2)10(14)6-17-9-5-7(12)3-4-8(9)11(15)16/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid?
4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 318.19 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 115381842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).