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

C11H15NO3S — CID 106954863

IUPAC4-amino-2-(3-methylsulfanylpropoxy)benzoic acid
SMILESCSCCCOc1cc(N)ccc1C(=O)O
InChIInChI=1S/C11H15NO3S/c1-16-6-2-5-15-10-7-8(12)3-4-9(10)11(13)14/h3-4,7H,2,5-6,12H2,1H3,(H,13,14)
InChIKeyCJZRKXFAXQMIQB-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.10
Rot. Bonds6

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

4-amino-2-(3-methylsulfanylpropoxy)benzoic acid (PubChem CID 106954863) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 4-amino-2-(3-methylsulfanylpropoxy)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(3-methylsulfanylpropoxy)benzoic acid
PubChem CID106954863
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name4-amino-2-(3-methylsulfanylpropoxy)benzoic acid
SMILESCSCCCOc1cc(N)ccc1C(=O)O
InChIInChI=1S/C11H15NO3S/c1-16-6-2-5-15-10-7-8(12)3-4-9(10)11(13)14/h3-4,7H,2,5-6,12H2,1H3,(H,13,14)
InChIKeyCJZRKXFAXQMIQB-UHFFFAOYSA-N
XLogP2.10
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.10
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-amino-2-nonoxybenzoic acid
CID 106954713
4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid
CID 104564131
2-(2-methylsulfanylethoxy)terephthalic acid
CID 175240037
4-amino-2-[2-(diethylamino)ethoxy]benzoic acid
CID 56992725
4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid
CID 106954896
4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 106448425
4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid
CID 106954839
4-amino-2-(2-cyclobutylethoxy)benzoic acid
CID 106203435
4-amino-2-(cyanomethoxy)benzoic acid
CID 106954874
4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 106954921
4-amino-2-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid
CID 106954846
4-amino-2-[2-(tert-butylamino)-2-oxoethoxy]benzoic acid
CID 106954735

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-methylsulfanylpropoxy)benzoic acid?
The IUPAC name of 4-amino-2-(3-methylsulfanylpropoxy)benzoic acid (CID 106954863) is 4-amino-2-(3-methylsulfanylpropoxy)benzoic acid.
What is the SMILES notation for 4-amino-2-(3-methylsulfanylpropoxy)benzoic acid?
The canonical SMILES for 4-amino-2-(3-methylsulfanylpropoxy)benzoic acid is CSCCCOc1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-(3-methylsulfanylpropoxy)benzoic acid?
The InChIKey is CJZRKXFAXQMIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-16-6-2-5-15-10-7-8(12)3-4-9(10)11(13)14/h3-4,7H,2,5-6,12H2,1H3,(H,13,14).
What are the key properties of 4-amino-2-(3-methylsulfanylpropoxy)benzoic acid?
4-amino-2-(3-methylsulfanylpropoxy)benzoic acid has a molecular weight of 241.31 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-methylsulfanylpropoxy)benzoic acid is sourced from PubChem (CID 106954863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).