3-amino-4-(2-phenylsulfanylethoxy)benzoic acid

C15H15NO3S — CID 79228420

IUPAC3-amino-4-(2-phenylsulfanylethoxy)benzoic acid
SMILESNc1cc(C(=O)O)ccc1OCCSc1ccccc1
InChIInChI=1S/C15H15NO3S/c16-13-10-11(15(17)18)6-7-14(13)19-8-9-20-12-4-2-1-3-5-12/h1-7,10H,8-9,16H2,(H,17,18)
InChIKeyBSBRDMLSQWIQII-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.14
Rot. Bonds6

About 3-amino-4-(2-phenylsulfanylethoxy)benzoic acid

3-amino-4-(2-phenylsulfanylethoxy)benzoic acid (PubChem CID 79228420) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-amino-4-(2-phenylsulfanylethoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(2-phenylsulfanylethoxy)benzoic acid
PubChem CID79228420
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name3-amino-4-(2-phenylsulfanylethoxy)benzoic acid
SMILESNc1cc(C(=O)O)ccc1OCCSc1ccccc1
InChIInChI=1S/C15H15NO3S/c16-13-10-11(15(17)18)6-7-14(13)19-8-9-20-12-4-2-1-3-5-12/h1-7,10H,8-9,16H2,(H,17,18)
InChIKeyBSBRDMLSQWIQII-UHFFFAOYSA-N
XLogP3.14
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid
CID 79227563
3-amino-4-(3,3-dimethylbutoxy)benzoic acid
CID 54957786
3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564096
3-amino-4-(4-methylpentoxy)benzoic acid
CID 54888195
3-amino-4-(3-cyanopropoxy)benzoic acid
CID 43379771
1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone
CID 116540903
3-amino-4-(2-butoxyethoxy)benzoic acid
CID 54888103
3-amino-4-[(2-bromophenyl)methoxy]benzoic acid
CID 43379750
3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 82057315
3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid
CID 60987478
4-(2-phenylsulfanylethoxy)benzene-1,2-diamine
CID 21496504
2-[2-(3-methylphenyl)sulfanylethoxy]aniline
CID 61243430

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-phenylsulfanylethoxy)benzoic acid?
The IUPAC name of 3-amino-4-(2-phenylsulfanylethoxy)benzoic acid (CID 79228420) is 3-amino-4-(2-phenylsulfanylethoxy)benzoic acid.
What is the SMILES notation for 3-amino-4-(2-phenylsulfanylethoxy)benzoic acid?
The canonical SMILES for 3-amino-4-(2-phenylsulfanylethoxy)benzoic acid is Nc1cc(C(=O)O)ccc1OCCSc1ccccc1.
What is the InChIKey of 3-amino-4-(2-phenylsulfanylethoxy)benzoic acid?
The InChIKey is BSBRDMLSQWIQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c16-13-10-11(15(17)18)6-7-14(13)19-8-9-20-12-4-2-1-3-5-12/h1-7,10H,8-9,16H2,(H,17,18).
What are the key properties of 3-amino-4-(2-phenylsulfanylethoxy)benzoic acid?
3-amino-4-(2-phenylsulfanylethoxy)benzoic acid has a molecular weight of 289.36 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-phenylsulfanylethoxy)benzoic acid is sourced from PubChem (CID 79228420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).