2-amino-6-(2-methylsulfanylethoxy)benzoic acid

C10H13NO3S — CID 107341426

IUPAC2-amino-6-(2-methylsulfanylethoxy)benzoic acid
SMILESCSCCOc1cccc(N)c1C(=O)O
InChIInChI=1S/C10H13NO3S/c1-15-6-5-14-8-4-2-3-7(11)9(8)10(12)13/h2-4H,5-6,11H2,1H3,(H,12,13)
InChIKeySQXQDOMWBWKGNK-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.71
Rot. Bonds5

About 2-amino-6-(2-methylsulfanylethoxy)benzoic acid

2-amino-6-(2-methylsulfanylethoxy)benzoic acid (PubChem CID 107341426) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-amino-6-(2-methylsulfanylethoxy)benzoic acid.

Molecular Properties

Compound Name2-amino-6-(2-methylsulfanylethoxy)benzoic acid
PubChem CID107341426
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name2-amino-6-(2-methylsulfanylethoxy)benzoic acid
SMILESCSCCOc1cccc(N)c1C(=O)O
InChIInChI=1S/C10H13NO3S/c1-15-6-5-14-8-4-2-3-7(11)9(8)10(12)13/h2-4H,5-6,11H2,1H3,(H,12,13)
InChIKeySQXQDOMWBWKGNK-UHFFFAOYSA-N
XLogP1.71
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.71
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

2-fluoro-6-(2-methylsulfanylethoxy)benzoic acid
CID 107013890
2-amino-6-(2-ethoxyethoxy)benzoic acid
CID 107341443
2-amino-6-methoxybenzoic acid;hydrochloride
CID 46735179
2-amino-6-[2-(trifluoromethoxy)ethoxy]benzoic acid
CID 107341705
2-amino-6-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid
CID 107341681
2-amino-6-[(2-methyltetrazol-5-yl)methoxy]benzoic acid
CID 107341596
2-amino-6-[2-(carbamoylamino)-2-oxoethoxy]benzoic acid
CID 107341680
2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoic acid
CID 104825491
2,6-bis(2-hydroxyethoxy)benzoic acid
CID 54256937
2-amino-6-[(4-fluoro-2-methylphenyl)methoxy]benzoic acid
CID 107341632
2-amino-6-(1,3-thiazol-2-ylmethoxy)benzoic acid
CID 107341512
2-amino-6-(4-methoxybutan-2-yloxy)benzoic acid
CID 107341428

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2-methylsulfanylethoxy)benzoic acid?
The IUPAC name of 2-amino-6-(2-methylsulfanylethoxy)benzoic acid (CID 107341426) is 2-amino-6-(2-methylsulfanylethoxy)benzoic acid.
What is the SMILES notation for 2-amino-6-(2-methylsulfanylethoxy)benzoic acid?
The canonical SMILES for 2-amino-6-(2-methylsulfanylethoxy)benzoic acid is CSCCOc1cccc(N)c1C(=O)O.
What is the InChIKey of 2-amino-6-(2-methylsulfanylethoxy)benzoic acid?
The InChIKey is SQXQDOMWBWKGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-15-6-5-14-8-4-2-3-7(11)9(8)10(12)13/h2-4H,5-6,11H2,1H3,(H,12,13).
What are the key properties of 2-amino-6-(2-methylsulfanylethoxy)benzoic acid?
2-amino-6-(2-methylsulfanylethoxy)benzoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2-methylsulfanylethoxy)benzoic acid is sourced from PubChem (CID 107341426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).