4-amino-3-tert-butylsulfanylbenzoic acid

C11H15NO2S — CID 82796409

IUPAC4-amino-3-tert-butylsulfanylbenzoic acid
SMILESCC(C)(C)Sc1cc(C(=O)O)ccc1N
InChIInChI=1S/C11H15NO2S/c1-11(2,3)15-9-6-7(10(13)14)4-5-8(9)12/h4-6H,12H2,1-3H3,(H,13,14)
InChIKeyAQIAEJPHYCQUJH-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.86
Rot. Bonds2

About 4-amino-3-tert-butylsulfanylbenzoic acid

4-amino-3-tert-butylsulfanylbenzoic acid (PubChem CID 82796409) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 4-amino-3-tert-butylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-amino-3-tert-butylsulfanylbenzoic acid
PubChem CID82796409
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name4-amino-3-tert-butylsulfanylbenzoic acid
SMILESCC(C)(C)Sc1cc(C(=O)O)ccc1N
InChIInChI=1S/C11H15NO2S/c1-11(2,3)15-9-6-7(10(13)14)4-5-8(9)12/h4-6H,12H2,1-3H3,(H,13,14)
InChIKeyAQIAEJPHYCQUJH-UHFFFAOYSA-N
XLogP2.86
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.86
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-amino-3-tert-butylsulfanylbenzamide
CID 63356717
4-tert-butylsulfanyl-3-fluorobenzoic acid
CID 62701250
4-amino-3-[2-(dimethylamino)ethylsulfanyl]benzoic acid
CID 82787063
4-amino-3-(2-bromophenyl)sulfanylbenzoic acid
CID 82795924
3-amino-4-hydroxybenzoic acid
CID 161134080
4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 82796064
4-amino-3-(dimethylamino)benzoic acid
CID 82785522
1-(4-amino-3-methylsulfanylphenyl)ethanone
CID 116998547
3-amino-4-tert-butylbenzoic acid;hydrochloride
CID 119099217
4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid
CID 107752881
4-amino-3-(4-tert-butylphenyl)benzoic acid
CID 82305590
4-amino-3-methoxybenzoic acid;ethane
CID 91282219

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-tert-butylsulfanylbenzoic acid?
The IUPAC name of 4-amino-3-tert-butylsulfanylbenzoic acid (CID 82796409) is 4-amino-3-tert-butylsulfanylbenzoic acid.
What is the SMILES notation for 4-amino-3-tert-butylsulfanylbenzoic acid?
The canonical SMILES for 4-amino-3-tert-butylsulfanylbenzoic acid is CC(C)(C)Sc1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-tert-butylsulfanylbenzoic acid?
The InChIKey is AQIAEJPHYCQUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-11(2,3)15-9-6-7(10(13)14)4-5-8(9)12/h4-6H,12H2,1-3H3,(H,13,14).
What are the key properties of 4-amino-3-tert-butylsulfanylbenzoic acid?
4-amino-3-tert-butylsulfanylbenzoic acid has a molecular weight of 225.31 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-tert-butylsulfanylbenzoic acid is sourced from PubChem (CID 82796409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).