2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid

C13H13NO3S — CID 113457461

IUPAC2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid
SMILESNc1cccc(CSCc2ccco2)c1C(=O)O
InChIInChI=1S/C13H13NO3S/c14-11-5-1-3-9(12(11)13(15)16)7-18-8-10-4-2-6-17-10/h1-6H,7-8,14H2,(H,15,16)
InChIKeyZVYYVEVXRLDGGG-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.99
Rot. Bonds5

About 2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid

2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid (PubChem CID 113457461) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid
PubChem CID113457461
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid
SMILESNc1cccc(CSCc2ccco2)c1C(=O)O
InChIInChI=1S/C13H13NO3S/c14-11-5-1-3-9(12(11)13(15)16)7-18-8-10-4-2-6-17-10/h1-6H,7-8,14H2,(H,15,16)
InChIKeyZVYYVEVXRLDGGG-UHFFFAOYSA-N
XLogP2.99
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.99
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-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid
CID 55182251
2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline
CID 107352612
2-bromo-6-(furan-2-ylmethylsulfanyl)benzoic acid
CID 114888767
3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid
CID 112580051
2-[(2-methylphenyl)methylsulfanylmethyl]furan
CID 78761613
2-[2-(furan-2-ylmethylsulfanyl)ethyl]aniline
CID 62495920
furan-2-ylmethylsulfanylformic acid
CID 87843424
2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid
CID 88542367
4-(furan-2-ylmethylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 102973750
4-(furan-2-ylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid
CID 81053250
2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid
CID 104824645
2-amino-6-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid
CID 113457466

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid?
The IUPAC name of 2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid (CID 113457461) is 2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid?
The canonical SMILES for 2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid is Nc1cccc(CSCc2ccco2)c1C(=O)O.
What is the InChIKey of 2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid?
The InChIKey is ZVYYVEVXRLDGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c14-11-5-1-3-9(12(11)13(15)16)7-18-8-10-4-2-6-17-10/h1-6H,7-8,14H2,(H,15,16).
What are the key properties of 2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid?
2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid has a molecular weight of 263.32 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 113457461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).