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

C12H15NO2S — CID 106429317

IUPAC4-(2-prop-2-enylsulfanylethylamino)benzoic acid
SMILESC=CCSCCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO2S/c1-2-8-16-9-7-13-11-5-3-10(4-6-11)12(14)15/h2-6,13H,1,7-9H2,(H,14,15)
InChIKeyABRXUYMIQAFRJP-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.72
Rot. Bonds7

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

4-(2-prop-2-enylsulfanylethylamino)benzoic acid (PubChem CID 106429317) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-(2-prop-2-enylsulfanylethylamino)benzoic acid.

Molecular Properties

Compound Name4-(2-prop-2-enylsulfanylethylamino)benzoic acid
PubChem CID106429317
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name4-(2-prop-2-enylsulfanylethylamino)benzoic acid
SMILESC=CCSCCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO2S/c1-2-8-16-9-7-13-11-5-3-10(4-6-11)12(14)15/h2-6,13H,1,7-9H2,(H,14,15)
InChIKeyABRXUYMIQAFRJP-UHFFFAOYSA-N
XLogP2.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.72
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

2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 106433213
4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426830
4-methylsulfonyl-N-(2-prop-2-enylsulfanylethyl)aniline
CID 113412222
4-(2-prop-2-enylsulfanylethylamino)benzenesulfonamide
CID 106430171
4-nitro-3-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 114187753
3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106425421
2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid
CID 106429401
4-(3,3-difluoropropylamino)benzoic acid
CID 84680878
2-propan-2-yl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid
CID 106429356
3-chloro-6-(2-prop-2-enylsulfanylethylamino)pyridine-2-carboxylic acid
CID 106429326
4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine
CID 106425994
4-chloro-3-[[2-(2-prop-2-enylsulfanylethylamino)acetyl]amino]benzoic acid
CID 106429885

Frequently Asked Questions

What is the IUPAC name of 4-(2-prop-2-enylsulfanylethylamino)benzoic acid?
The IUPAC name of 4-(2-prop-2-enylsulfanylethylamino)benzoic acid (CID 106429317) is 4-(2-prop-2-enylsulfanylethylamino)benzoic acid.
What is the SMILES notation for 4-(2-prop-2-enylsulfanylethylamino)benzoic acid?
The canonical SMILES for 4-(2-prop-2-enylsulfanylethylamino)benzoic acid is C=CCSCCNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-prop-2-enylsulfanylethylamino)benzoic acid?
The InChIKey is ABRXUYMIQAFRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-2-8-16-9-7-13-11-5-3-10(4-6-11)12(14)15/h2-6,13H,1,7-9H2,(H,14,15).
What are the key properties of 4-(2-prop-2-enylsulfanylethylamino)benzoic acid?
4-(2-prop-2-enylsulfanylethylamino)benzoic acid has a molecular weight of 237.32 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-prop-2-enylsulfanylethylamino)benzoic acid is sourced from PubChem (CID 106429317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).