2-(4-aminonaphthalen-1-yl)sulfanylacetic acid

C12H11NO2S — CID 46908670

IUPAC2-(4-aminonaphthalen-1-yl)sulfanylacetic acid
SMILESNc1ccc(SCC(=O)O)c2ccccc12
InChIInChI=1S/C12H11NO2S/c13-10-5-6-11(16-7-12(14)15)9-4-2-1-3-8(9)10/h1-6H,7,13H2,(H,14,15)
InChIKeySIKYBRQKBHFRFL-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.60
Rot. Bonds3

About 2-(4-aminonaphthalen-1-yl)sulfanylacetic acid

2-(4-aminonaphthalen-1-yl)sulfanylacetic acid (PubChem CID 46908670) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-(4-aminonaphthalen-1-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-aminonaphthalen-1-yl)sulfanylacetic acid
PubChem CID46908670
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name2-(4-aminonaphthalen-1-yl)sulfanylacetic acid
SMILESNc1ccc(SCC(=O)O)c2ccccc12
InChIInChI=1S/C12H11NO2S/c13-10-5-6-11(16-7-12(14)15)9-4-2-1-3-8(9)10/h1-6H,7,13H2,(H,14,15)
InChIKeySIKYBRQKBHFRFL-UHFFFAOYSA-N
XLogP2.60
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminonaphthalen-1-yl)sulfanylacetic acid?
The IUPAC name of 2-(4-aminonaphthalen-1-yl)sulfanylacetic acid (CID 46908670) is 2-(4-aminonaphthalen-1-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-aminonaphthalen-1-yl)sulfanylacetic acid?
The canonical SMILES for 2-(4-aminonaphthalen-1-yl)sulfanylacetic acid is Nc1ccc(SCC(=O)O)c2ccccc12.
What is the InChIKey of 2-(4-aminonaphthalen-1-yl)sulfanylacetic acid?
The InChIKey is SIKYBRQKBHFRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c13-10-5-6-11(16-7-12(14)15)9-4-2-1-3-8(9)10/h1-6H,7,13H2,(H,14,15).
What are the key properties of 2-(4-aminonaphthalen-1-yl)sulfanylacetic acid?
2-(4-aminonaphthalen-1-yl)sulfanylacetic acid has a molecular weight of 233.29 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminonaphthalen-1-yl)sulfanylacetic acid is sourced from PubChem (CID 46908670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).