2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid

C15H15NO2S — CID 91880175

IUPAC2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid
SMILESCCc1ccc(Sc2ccc(N)c(C(=O)O)c2)cc1
InChIInChI=1S/C15H15NO2S/c1-2-10-3-5-11(6-4-10)19-12-7-8-14(16)13(9-12)15(17)18/h3-9H,2,16H2,1H3,(H,17,18)
InChIKeyIPTUBNHCQPLXBC-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.68
Rot. Bonds4

About 2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid

2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid (PubChem CID 91880175) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid
PubChem CID91880175
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid
SMILESCCc1ccc(Sc2ccc(N)c(C(=O)O)c2)cc1
InChIInChI=1S/C15H15NO2S/c1-2-10-3-5-11(6-4-10)19-12-7-8-14(16)13(9-12)15(17)18/h3-9H,2,16H2,1H3,(H,17,18)
InChIKeyIPTUBNHCQPLXBC-UHFFFAOYSA-N
XLogP3.68
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.68
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-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687
4-(4-ethylphenyl)sulfanylbenzene-1,2-diamine
CID 91880178
2-amino-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91879941
2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879347
ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate
CID 91878180
4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 58500816
5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
CID 91879258
2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 62303956
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid
CID 91877363
2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91879440

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid?
The IUPAC name of 2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid (CID 91880175) is 2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid is CCc1ccc(Sc2ccc(N)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid?
The InChIKey is IPTUBNHCQPLXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-2-10-3-5-11(6-4-10)19-12-7-8-14(16)13(9-12)15(17)18/h3-9H,2,16H2,1H3,(H,17,18).
What are the key properties of 2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid?
2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid has a molecular weight of 273.36 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91880175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).