2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid

C17H19NO2S — CID 104501123

IUPAC2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid
SMILESCC(C)(C)c1ccc(Sc2ccc(C(=O)O)c(N)c2)cc1
InChIInChI=1S/C17H19NO2S/c1-17(2,3)11-4-6-12(7-5-11)21-13-8-9-14(16(19)20)15(18)10-13/h4-10H,18H2,1-3H3,(H,19,20)
InChIKeyGQAHRIMGYAFFGW-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.42
Rot. Bonds3

About 2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid

2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid (PubChem CID 104501123) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid
PubChem CID104501123
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid
SMILESCC(C)(C)c1ccc(Sc2ccc(C(=O)O)c(N)c2)cc1
InChIInChI=1S/C17H19NO2S/c1-17(2,3)11-4-6-12(7-5-11)21-13-8-9-14(16(19)20)15(18)10-13/h4-10H,18H2,1-3H3,(H,19,20)
InChIKeyGQAHRIMGYAFFGW-UHFFFAOYSA-N
XLogP4.42
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.42
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-amino-4-(4-iodophenyl)sulfanylbenzoic acid
CID 91877851
4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid
CID 43330711
2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775
2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid
CID 116687408
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687
1-[2-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 113423330
5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 114896229
2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid
CID 63537878
2-amino-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91879941
2-amino-4-(1-methylimidazol-2-yl)sulfanylbenzoic acid
CID 104501095
2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid
CID 91880175
4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 91879975

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid?
The IUPAC name of 2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid (CID 104501123) is 2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid is CC(C)(C)c1ccc(Sc2ccc(C(=O)O)c(N)c2)cc1.
What is the InChIKey of 2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid?
The InChIKey is GQAHRIMGYAFFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-17(2,3)11-4-6-12(7-5-11)21-13-8-9-14(16(19)20)15(18)10-13/h4-10H,18H2,1-3H3,(H,19,20).
What are the key properties of 2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid?
2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid has a molecular weight of 301.41 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 104501123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).