2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid

C16H17NO2S — CID 91879347

IUPAC2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid
SMILESCCc1ccc(Sc2ccc(CC(=O)O)cc2)cc1N
InChIInChI=1S/C16H17NO2S/c1-2-12-5-8-14(10-15(12)17)20-13-6-3-11(4-7-13)9-16(18)19/h3-8,10H,2,9,17H2,1H3,(H,18,19)
InChIKeyPQZQGSHRTAHBHP-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.61
Rot. Bonds5

About 2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid

2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid (PubChem CID 91879347) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid
PubChem CID91879347
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid
SMILESCCc1ccc(Sc2ccc(CC(=O)O)cc2)cc1N
InChIInChI=1S/C16H17NO2S/c1-2-12-5-8-14(10-15(12)17)20-13-6-3-11(4-7-13)9-16(18)19/h3-8,10H,2,9,17H2,1H3,(H,18,19)
InChIKeyPQZQGSHRTAHBHP-UHFFFAOYSA-N
XLogP3.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.61
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-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid
CID 91880175
5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
CID 91879258
2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid
CID 91877682
4-(4-ethylphenyl)sulfanylbenzene-1,2-diamine
CID 91880178
2-(3-amino-4-propylphenyl)acetic acid
CID 68878432
2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879262
2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879791
4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878695
2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879151
5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878004
2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid
CID 91878000

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid (CID 91879347) is 2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid is CCc1ccc(Sc2ccc(CC(=O)O)cc2)cc1N.
What is the InChIKey of 2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid?
The InChIKey is PQZQGSHRTAHBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-2-12-5-8-14(10-15(12)17)20-13-6-3-11(4-7-13)9-16(18)19/h3-8,10H,2,9,17H2,1H3,(H,18,19).
What are the key properties of 2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid?
2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid has a molecular weight of 287.38 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 91879347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).