4-amino-2-bromo-5-sulfanylbenzoic acid

C7H6BrNO2S — CID 91874793

IUPAC4-amino-2-bromo-5-sulfanylbenzoic acid
SMILESNc1cc(Br)c(C(=O)O)cc1S
InChIInChI=1S/C7H6BrNO2S/c8-4-2-5(9)6(12)1-3(4)7(10)11/h1-2,12H,9H2,(H,10,11)
InChIKeyUPJMRVHRRQDBOT-UHFFFAOYSA-N
MW248.10 g/mol
LogP2.02
Rot. Bonds1

About 4-amino-2-bromo-5-sulfanylbenzoic acid

4-amino-2-bromo-5-sulfanylbenzoic acid (PubChem CID 91874793) has the molecular formula C7H6BrNO2S and a molecular weight of 248.10 g/mol. Its IUPAC name is 4-amino-2-bromo-5-sulfanylbenzoic acid.

Molecular Properties

Compound Name4-amino-2-bromo-5-sulfanylbenzoic acid
PubChem CID91874793
Molecular FormulaC7H6BrNO2S
Molecular Weight248.10 g/mol
Exact Mass246.93
IUPAC Name4-amino-2-bromo-5-sulfanylbenzoic acid
SMILESNc1cc(Br)c(C(=O)O)cc1S
InChIInChI=1S/C7H6BrNO2S/c8-4-2-5(9)6(12)1-3(4)7(10)11/h1-2,12H,9H2,(H,10,11)
InChIKeyUPJMRVHRRQDBOT-UHFFFAOYSA-N
XLogP2.02
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.10
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-fluoro-5-sulfanylbenzoic acid
CID 70115569
4-amino-2-bromo-5-(trifluoromethoxy)benzoic acid
CID 118829327
5-amino-2-phosphono-4-sulfanylbenzoic acid
CID 139919591
CID 144689894
CID 144689894
2-amino-4-bromo-5-chlorobenzoic acid;oxocopper
CID 159753052
2-bromo-4,5-bis(trifluoromethyl)benzoic acid
CID 118801484
2-amino-5-bromo-4-fluorobenzoic acid;hydrochloride
CID 146196960
2,5-dibromo-4-chlorobenzoic acid
CID 118497106
bis(2-amino-5-bromobenzoic acid);cobalt
CID 5074264
bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549
2-amino-5-bromo-4-(hydroxymethyl)benzoic acid
CID 142181531
4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride
CID 159562776

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-bromo-5-sulfanylbenzoic acid?
The IUPAC name of 4-amino-2-bromo-5-sulfanylbenzoic acid (CID 91874793) is 4-amino-2-bromo-5-sulfanylbenzoic acid.
What is the SMILES notation for 4-amino-2-bromo-5-sulfanylbenzoic acid?
The canonical SMILES for 4-amino-2-bromo-5-sulfanylbenzoic acid is Nc1cc(Br)c(C(=O)O)cc1S.
What is the InChIKey of 4-amino-2-bromo-5-sulfanylbenzoic acid?
The InChIKey is UPJMRVHRRQDBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2S/c8-4-2-5(9)6(12)1-3(4)7(10)11/h1-2,12H,9H2,(H,10,11).
What are the key properties of 4-amino-2-bromo-5-sulfanylbenzoic acid?
4-amino-2-bromo-5-sulfanylbenzoic acid has a molecular weight of 248.10 g/mol, XLogP of 2.02, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-bromo-5-sulfanylbenzoic acid is sourced from PubChem (CID 91874793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).