2-amino-5-butylsulfanylbenzoic acid

C11H15NO2S — CID 12713253

IUPAC2-amino-5-butylsulfanylbenzoic acid
SMILESCCCCSc1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C11H15NO2S/c1-2-3-6-15-8-4-5-10(12)9(7-8)11(13)14/h4-5,7H,2-3,6,12H2,1H3,(H,13,14)
InChIKeyHQFNTBFNDIPDEL-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.86
Rot. Bonds5

About 2-amino-5-butylsulfanylbenzoic acid

2-amino-5-butylsulfanylbenzoic acid (PubChem CID 12713253) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-amino-5-butylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-amino-5-butylsulfanylbenzoic acid
PubChem CID12713253
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-amino-5-butylsulfanylbenzoic acid
SMILESCCCCSc1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C11H15NO2S/c1-2-3-6-15-8-4-5-10(12)9(7-8)11(13)14/h4-5,7H,2-3,6,12H2,1H3,(H,13,14)
InChIKeyHQFNTBFNDIPDEL-UHFFFAOYSA-N
XLogP2.86
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-butylsulfanylbenzoic acid?
The IUPAC name of 2-amino-5-butylsulfanylbenzoic acid (CID 12713253) is 2-amino-5-butylsulfanylbenzoic acid.
What is the SMILES notation for 2-amino-5-butylsulfanylbenzoic acid?
The canonical SMILES for 2-amino-5-butylsulfanylbenzoic acid is CCCCSc1ccc(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-5-butylsulfanylbenzoic acid?
The InChIKey is HQFNTBFNDIPDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-2-3-6-15-8-4-5-10(12)9(7-8)11(13)14/h4-5,7H,2-3,6,12H2,1H3,(H,13,14).
What are the key properties of 2-amino-5-butylsulfanylbenzoic acid?
2-amino-5-butylsulfanylbenzoic acid has a molecular weight of 225.31 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-butylsulfanylbenzoic acid is sourced from PubChem (CID 12713253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).