4-[2-(2-amino-3-methylphenyl)sulfanylethoxy]benzoic acid

C16H17NO3S — CID 79129606

IUPAC4-[2-(2-amino-3-methylphenyl)sulfanylethoxy]benzoic acid
SMILESCc1cccc(SCCOc2ccc(C(=O)O)cc2)c1N
InChIInChI=1S/C16H17NO3S/c1-11-3-2-4-14(15(11)17)21-10-9-20-13-7-5-12(6-8-13)16(18)19/h2-8H,9-10,17H2,1H3,(H,18,19)
InChIKeyYQBIWCWQIIBPBF-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.45
Rot. Bonds6

About 4-[2-(2-amino-3-methylphenyl)sulfanylethoxy]benzoic acid

4-[2-(2-amino-3-methylphenyl)sulfanylethoxy]benzoic acid (PubChem CID 79129606) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 4-[2-(2-amino-3-methylphenyl)sulfanylethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-amino-3-methylphenyl)sulfanylethoxy]benzoic acid
PubChem CID79129606
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name4-[2-(2-amino-3-methylphenyl)sulfanylethoxy]benzoic acid
SMILESCc1cccc(SCCOc2ccc(C(=O)O)cc2)c1N
InChIInChI=1S/C16H17NO3S/c1-11-3-2-4-14(15(11)17)21-10-9-20-13-7-5-12(6-8-13)16(18)19/h2-8H,9-10,17H2,1H3,(H,18,19)
InChIKeyYQBIWCWQIIBPBF-UHFFFAOYSA-N
XLogP3.45
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.45
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-[2-[(3-amino-4-pyridinyl)sulfanyl]ethoxy]benzoic acid
CID 61319257
4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 20992099
2-methyl-6-[2-(3-methylphenoxy)ethylsulfanyl]aniline
CID 79147343
4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid
CID 61317623
4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid
CID 62304780
4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid
CID 20991767
4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid
CID 20992125
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
4-[3-(2-methylphenyl)propoxy]benzoic acid
CID 70113014
2-methyl-6-[2-(methylamino)ethylsulfanyl]aniline
CID 79147212
tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate
CID 79147155
N-(2,3-dimethylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 53284080

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-3-methylphenyl)sulfanylethoxy]benzoic acid?
The IUPAC name of 4-[2-(2-amino-3-methylphenyl)sulfanylethoxy]benzoic acid (CID 79129606) is 4-[2-(2-amino-3-methylphenyl)sulfanylethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(2-amino-3-methylphenyl)sulfanylethoxy]benzoic acid?
The canonical SMILES for 4-[2-(2-amino-3-methylphenyl)sulfanylethoxy]benzoic acid is Cc1cccc(SCCOc2ccc(C(=O)O)cc2)c1N.
What is the InChIKey of 4-[2-(2-amino-3-methylphenyl)sulfanylethoxy]benzoic acid?
The InChIKey is YQBIWCWQIIBPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11-3-2-4-14(15(11)17)21-10-9-20-13-7-5-12(6-8-13)16(18)19/h2-8H,9-10,17H2,1H3,(H,18,19).
What are the key properties of 4-[2-(2-amino-3-methylphenyl)sulfanylethoxy]benzoic acid?
4-[2-(2-amino-3-methylphenyl)sulfanylethoxy]benzoic acid has a molecular weight of 303.38 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-3-methylphenyl)sulfanylethoxy]benzoic acid is sourced from PubChem (CID 79129606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).