4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid

C14H11Br2NO2S — CID 102765914

IUPAC4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
SMILESNc1ccc(Br)cc1SCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H11Br2NO2S/c15-10-3-4-12(17)13(6-10)20-7-9-2-1-8(14(18)19)5-11(9)16/h1-6H,7,17H2,(H,18,19)
InChIKeyZZXWTICVQJEXOZ-UHFFFAOYSA-N
MW417.12 g/mol
LogP4.78
Rot. Bonds4

About 4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid

4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid (PubChem CID 102765914) has the molecular formula C14H11Br2NO2S and a molecular weight of 417.12 g/mol. Its IUPAC name is 4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid.

Molecular Properties

Compound Name4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
PubChem CID102765914
Molecular FormulaC14H11Br2NO2S
Molecular Weight417.12 g/mol
Exact Mass414.89
IUPAC Name4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
SMILESNc1ccc(Br)cc1SCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H11Br2NO2S/c15-10-3-4-12(17)13(6-10)20-7-9-2-1-8(14(18)19)5-11(9)16/h1-6H,7,17H2,(H,18,19)
InChIKeyZZXWTICVQJEXOZ-UHFFFAOYSA-N
XLogP4.78
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.12
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-amino-5-fluorophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765890
4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765952
2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461031
4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline
CID 113471038
3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765667
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80731457
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
2-[4-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetohydrazide
CID 105352521
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026
4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
CID 79524687
3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid
CID 102765714
3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102765703

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid?
The IUPAC name of 4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid (CID 102765914) is 4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid.
What is the SMILES notation for 4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid?
The canonical SMILES for 4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid is Nc1ccc(Br)cc1SCc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid?
The InChIKey is ZZXWTICVQJEXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO2S/c15-10-3-4-12(17)13(6-10)20-7-9-2-1-8(14(18)19)5-11(9)16/h1-6H,7,17H2,(H,18,19).
What are the key properties of 4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid?
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid has a molecular weight of 417.12 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid is sourced from PubChem (CID 102765914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).