3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid

C12H11NO3S — CID 112580051

IUPAC3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid
SMILESNc1cccc(C(=O)O)c1SCc1ccco1
InChIInChI=1S/C12H11NO3S/c13-10-5-1-4-9(12(14)15)11(10)17-7-8-3-2-6-16-8/h1-6H,7,13H2,(H,14,15)
InChIKeyUUEISUYNFGZIAM-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.85
Rot. Bonds4

About 3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid

3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid (PubChem CID 112580051) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid
PubChem CID112580051
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid
SMILESNc1cccc(C(=O)O)c1SCc1ccco1
InChIInChI=1S/C12H11NO3S/c13-10-5-1-4-9(12(14)15)11(10)17-7-8-3-2-6-16-8/h1-6H,7,13H2,(H,14,15)
InChIKeyUUEISUYNFGZIAM-UHFFFAOYSA-N
XLogP2.85
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-(furan-2-ylmethylsulfanyl)benzoic acid
CID 62648594
2-bromo-6-(furan-2-ylmethylsulfanyl)benzoic acid
CID 114888767
2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid
CID 113457461
3-[(2-amino-6-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 61318634
3-amino-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106924122
furan-2-ylmethylsulfanylformic acid
CID 87843424
4-(furan-2-ylmethylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 102973750
3-amino-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid
CID 115934626
methyl 3-amino-2-benzylsulfanylbenzoate
CID 15430886
bis(2-aminobenzoic acid);nickel
CID 73156847
CID 172796646
CID 172796646
2-aminobenzoic acid;azane
CID 21425790

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid?
The IUPAC name of 3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid (CID 112580051) is 3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid?
The canonical SMILES for 3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid is Nc1cccc(C(=O)O)c1SCc1ccco1.
What is the InChIKey of 3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid?
The InChIKey is UUEISUYNFGZIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c13-10-5-1-4-9(12(14)15)11(10)17-7-8-3-2-6-16-8/h1-6H,7,13H2,(H,14,15).
What are the key properties of 3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid?
3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid has a molecular weight of 249.29 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 112580051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).