3-amino-2-naphthalen-2-ylsulfanylbenzoic acid

C17H13NO2S — CID 115935940

IUPAC3-amino-2-naphthalen-2-ylsulfanylbenzoic acid
SMILESNc1cccc(C(=O)O)c1Sc1ccc2ccccc2c1
InChIInChI=1S/C17H13NO2S/c18-15-7-3-6-14(17(19)20)16(15)21-13-9-8-11-4-1-2-5-12(11)10-13/h1-10H,18H2,(H,19,20)
InChIKeyFBDMCAKOKGLCRZ-UHFFFAOYSA-N
MW295.36 g/mol
LogP4.27
Rot. Bonds3

About 3-amino-2-naphthalen-2-ylsulfanylbenzoic acid

3-amino-2-naphthalen-2-ylsulfanylbenzoic acid (PubChem CID 115935940) has the molecular formula C17H13NO2S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-amino-2-naphthalen-2-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name3-amino-2-naphthalen-2-ylsulfanylbenzoic acid
PubChem CID115935940
Molecular FormulaC17H13NO2S
Molecular Weight295.36 g/mol
Exact Mass295.07
IUPAC Name3-amino-2-naphthalen-2-ylsulfanylbenzoic acid
SMILESNc1cccc(C(=O)O)c1Sc1ccc2ccccc2c1
InChIInChI=1S/C17H13NO2S/c18-15-7-3-6-14(17(19)20)16(15)21-13-9-8-11-4-1-2-5-12(11)10-13/h1-10H,18H2,(H,19,20)
InChIKeyFBDMCAKOKGLCRZ-UHFFFAOYSA-N
XLogP4.27
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-naphthalen-2-ylsulfanylbenzamide
CID 115935939
3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
CID 115936010
3-naphthalen-2-ylsulfanylphthalic acid
CID 18431433
2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid
CID 81285230
3-amino-2-(naphthalen-2-ylamino)benzoic acid
CID 115934693
3-amino-2-(4-methoxyphenyl)sulfanylbenzamide
CID 112580007
3-aminonaphthalene-2-carboxylic acid;2-aminophenol
CID 70253248
bis(2-aminobenzoic acid);nickel
CID 73156847
CID 172796646
CID 172796646
2-aminobenzoic acid;hydrate
CID 70144361
2-aminobenzoic acid;azane
CID 21425790
2-naphthalen-2-ylsulfanylaniline
CID 43519144

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-naphthalen-2-ylsulfanylbenzoic acid?
The IUPAC name of 3-amino-2-naphthalen-2-ylsulfanylbenzoic acid (CID 115935940) is 3-amino-2-naphthalen-2-ylsulfanylbenzoic acid.
What is the SMILES notation for 3-amino-2-naphthalen-2-ylsulfanylbenzoic acid?
The canonical SMILES for 3-amino-2-naphthalen-2-ylsulfanylbenzoic acid is Nc1cccc(C(=O)O)c1Sc1ccc2ccccc2c1.
What is the InChIKey of 3-amino-2-naphthalen-2-ylsulfanylbenzoic acid?
The InChIKey is FBDMCAKOKGLCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S/c18-15-7-3-6-14(17(19)20)16(15)21-13-9-8-11-4-1-2-5-12(11)10-13/h1-10H,18H2,(H,19,20).
What are the key properties of 3-amino-2-naphthalen-2-ylsulfanylbenzoic acid?
3-amino-2-naphthalen-2-ylsulfanylbenzoic acid has a molecular weight of 295.36 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-naphthalen-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 115935940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).