2-(2-aminoethylsulfanyl)-4-bromobenzoic acid

C9H10BrNO2S — CID 115381881

IUPAC2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
SMILESNCCSc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C9H10BrNO2S/c10-6-1-2-7(9(12)13)8(5-6)14-4-3-11/h1-2,5H,3-4,11H2,(H,12,13)
InChIKeyWUYGHVBOJQEXOT-UHFFFAOYSA-N
MW276.15 g/mol
LogP2.20
Rot. Bonds4

About 2-(2-aminoethylsulfanyl)-4-bromobenzoic acid

2-(2-aminoethylsulfanyl)-4-bromobenzoic acid (PubChem CID 115381881) has the molecular formula C9H10BrNO2S and a molecular weight of 276.15 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-4-bromobenzoic acid.

Molecular Properties

Compound Name2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
PubChem CID115381881
Molecular FormulaC9H10BrNO2S
Molecular Weight276.15 g/mol
Exact Mass274.96
IUPAC Name2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
SMILESNCCSc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C9H10BrNO2S/c10-6-1-2-7(9(12)13)8(5-6)14-4-3-11/h1-2,5H,3-4,11H2,(H,12,13)
InChIKeyWUYGHVBOJQEXOT-UHFFFAOYSA-N
XLogP2.20
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.15
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid
CID 115381821
4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid
CID 115381889
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid
CID 115381789
4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 115381842
4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
CID 115381908
4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid
CID 115381816
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid
CID 115382038
4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid
CID 115982651
4-bromo-2-pentan-3-ylsulfanylbenzoic acid
CID 115381940
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid
CID 115381742

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanyl)-4-bromobenzoic acid?
The IUPAC name of 2-(2-aminoethylsulfanyl)-4-bromobenzoic acid (CID 115381881) is 2-(2-aminoethylsulfanyl)-4-bromobenzoic acid.
What is the SMILES notation for 2-(2-aminoethylsulfanyl)-4-bromobenzoic acid?
The canonical SMILES for 2-(2-aminoethylsulfanyl)-4-bromobenzoic acid is NCCSc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 2-(2-aminoethylsulfanyl)-4-bromobenzoic acid?
The InChIKey is WUYGHVBOJQEXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2S/c10-6-1-2-7(9(12)13)8(5-6)14-4-3-11/h1-2,5H,3-4,11H2,(H,12,13).
What are the key properties of 2-(2-aminoethylsulfanyl)-4-bromobenzoic acid?
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid has a molecular weight of 276.15 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanyl)-4-bromobenzoic acid is sourced from PubChem (CID 115381881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).