2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid

C12H14BrNO2S — CID 106433213

IUPAC2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid
SMILESC=CCSCCNc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C12H14BrNO2S/c1-2-6-17-7-5-14-9-3-4-10(12(15)16)11(13)8-9/h2-4,8,14H,1,5-7H2,(H,15,16)
InChIKeyTZSZWUBSJQWWOG-UHFFFAOYSA-N
MW316.22 g/mol
LogP3.48
Rot. Bonds7

About 2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid

2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid (PubChem CID 106433213) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid
PubChem CID106433213
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid
SMILESC=CCSCCNc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C12H14BrNO2S/c1-2-6-17-7-5-14-9-3-4-10(12(15)16)11(13)8-9/h2-4,8,14H,1,5-7H2,(H,15,16)
InChIKeyTZSZWUBSJQWWOG-UHFFFAOYSA-N
XLogP3.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 106429317
4-(2-prop-2-enylsulfanylethylamino)benzenesulfonamide
CID 106430171
4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine
CID 106425994
2-bromo-N-(2-prop-2-enylsulfanylethyl)furan-3-carboxamide
CID 106898564
3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430532
2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 114163848
4-(benzylamino)-2-bromobenzoic acid
CID 107281682
2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid
CID 106178629
2-bromo-4-(2-cyclohexylethylamino)benzoic acid
CID 107281741
2-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 107282368
2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid
CID 106429382
2-bromo-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid
CID 114176009

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid?
The IUPAC name of 2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid (CID 106433213) is 2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid.
What is the SMILES notation for 2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid?
The canonical SMILES for 2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid is C=CCSCCNc1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid?
The InChIKey is TZSZWUBSJQWWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-2-6-17-7-5-14-9-3-4-10(12(15)16)11(13)8-9/h2-4,8,14H,1,5-7H2,(H,15,16).
What are the key properties of 2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid?
2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid has a molecular weight of 316.22 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid is sourced from PubChem (CID 106433213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).