2-(4-aminophenyl)sulfanyl-2-ethylbutanoic acid

C12H17NO2S — CID 114994643

IUPAC2-(4-aminophenyl)sulfanyl-2-ethylbutanoic acid
SMILESCCC(CC)(Sc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C12H17NO2S/c1-3-12(4-2,11(14)15)16-10-7-5-9(13)6-8-10/h5-8H,3-4,13H2,1-2H3,(H,14,15)
InChIKeyZVNJVTDERZFYEI-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.00
Rot. Bonds5

About 2-(4-aminophenyl)sulfanyl-2-ethylbutanoic acid

2-(4-aminophenyl)sulfanyl-2-ethylbutanoic acid (PubChem CID 114994643) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfanyl-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfanyl-2-ethylbutanoic acid
PubChem CID114994643
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(4-aminophenyl)sulfanyl-2-ethylbutanoic acid
SMILESCCC(CC)(Sc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C12H17NO2S/c1-3-12(4-2,11(14)15)16-10-7-5-9(13)6-8-10/h5-8H,3-4,13H2,1-2H3,(H,14,15)
InChIKeyZVNJVTDERZFYEI-UHFFFAOYSA-N
XLogP3.00
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.00
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

2-(4-aminophenyl)-2-methylbutanoic acid
CID 67863083
benzene-1,4-diamine;butane
CID 67434753
2-ethyl-2-methylsulfanylbutanoic acid
CID 61343113
2-[(4-aminobenzoyl)amino]-2-ethylbutanoic acid
CID 142416078
3-amino-3-(4-aminophenyl)pentanoic acid
CID 57255399
bis(4-aminobenzoic acid);butane-1,1-diol
CID 66968350
2-(4-aminophenyl)-N-(4-tert-butylsulfanylphenyl)acetamide
CID 119769638
2-(4-aminophenyl)-2-ethyl-3-hydroxy-4-methylpentanoic acid
CID 67665746
methyl 2-(4-aminophenyl)sulfanylpentanoate
CID 90180068
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid
CID 134319397
4-(propylsulfanylamino)sulfanylaniline
CID 123942102

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfanyl-2-ethylbutanoic acid?
The IUPAC name of 2-(4-aminophenyl)sulfanyl-2-ethylbutanoic acid (CID 114994643) is 2-(4-aminophenyl)sulfanyl-2-ethylbutanoic acid.
What is the SMILES notation for 2-(4-aminophenyl)sulfanyl-2-ethylbutanoic acid?
The canonical SMILES for 2-(4-aminophenyl)sulfanyl-2-ethylbutanoic acid is CCC(CC)(Sc1ccc(N)cc1)C(=O)O.
What is the InChIKey of 2-(4-aminophenyl)sulfanyl-2-ethylbutanoic acid?
The InChIKey is ZVNJVTDERZFYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-12(4-2,11(14)15)16-10-7-5-9(13)6-8-10/h5-8H,3-4,13H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-aminophenyl)sulfanyl-2-ethylbutanoic acid?
2-(4-aminophenyl)sulfanyl-2-ethylbutanoic acid has a molecular weight of 239.34 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfanyl-2-ethylbutanoic acid is sourced from PubChem (CID 114994643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).