2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid

C10H10BrNO3S — CID 115381821

IUPAC2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid
SMILESNC(=O)CCSc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C10H10BrNO3S/c11-6-1-2-7(10(14)15)8(5-6)16-4-3-9(12)13/h1-2,5H,3-4H2,(H2,12,13)(H,14,15)
InChIKeyWSNKZLJPCOCEDM-UHFFFAOYSA-N
MW304.17 g/mol
LogP2.11
Rot. Bonds5

About 2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid

2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid (PubChem CID 115381821) has the molecular formula C10H10BrNO3S and a molecular weight of 304.17 g/mol. Its IUPAC name is 2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid.

Molecular Properties

Compound Name2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid
PubChem CID115381821
Molecular FormulaC10H10BrNO3S
Molecular Weight304.17 g/mol
Exact Mass302.96
IUPAC Name2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid
SMILESNC(=O)CCSc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C10H10BrNO3S/c11-6-1-2-7(10(14)15)8(5-6)16-4-3-9(12)13/h1-2,5H,3-4H2,(H2,12,13)(H,14,15)
InChIKeyWSNKZLJPCOCEDM-UHFFFAOYSA-N
XLogP2.11
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid
CID 115381889
4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid
CID 115381816
4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid
CID 115381789
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 115381842
4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
CID 115381908
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid
CID 115382038
3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid
CID 116852893
4-bromo-2-pentan-3-ylsulfanylbenzoic acid
CID 115381940
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
CID 115382532

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid?
The IUPAC name of 2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid (CID 115381821) is 2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid.
What is the SMILES notation for 2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid?
The canonical SMILES for 2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid is NC(=O)CCSc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid?
The InChIKey is WSNKZLJPCOCEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3S/c11-6-1-2-7(10(14)15)8(5-6)16-4-3-9(12)13/h1-2,5H,3-4H2,(H2,12,13)(H,14,15).
What are the key properties of 2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid?
2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid has a molecular weight of 304.17 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid is sourced from PubChem (CID 115381821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).