2-(2-aminophenyl)sulfanylacetate

C8H8NO2S- — CID 4739500

IUPAC2-(2-aminophenyl)sulfanylacetate
SMILESNc1ccccc1SCC(=O)[O-]
InChIInChI=1S/C8H9NO2S/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)/p-1
InChIKeyUQDYTUWNBVAHEE-UHFFFAOYSA-M
MW182.22 g/mol
LogP0.11
Rot. Bonds3

About 2-(2-aminophenyl)sulfanylacetate

2-(2-aminophenyl)sulfanylacetate (PubChem CID 4739500) has the molecular formula C8H8NO2S- and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfanylacetate.

Molecular Properties

Compound Name2-(2-aminophenyl)sulfanylacetate
PubChem CID4739500
Molecular FormulaC8H8NO2S-
Molecular Weight182.22 g/mol
Exact Mass182.03
IUPAC Name2-(2-aminophenyl)sulfanylacetate
SMILESNc1ccccc1SCC(=O)[O-]
InChIInChI=1S/C8H9NO2S/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)/p-1
InChIKeyUQDYTUWNBVAHEE-UHFFFAOYSA-M
XLogP0.11
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-aminophenyl)sulfanylacetate?
The IUPAC name of 2-(2-aminophenyl)sulfanylacetate (CID 4739500) is 2-(2-aminophenyl)sulfanylacetate.
What is the SMILES notation for 2-(2-aminophenyl)sulfanylacetate?
The canonical SMILES for 2-(2-aminophenyl)sulfanylacetate is Nc1ccccc1SCC(=O)[O-].
What is the InChIKey of 2-(2-aminophenyl)sulfanylacetate?
The InChIKey is UQDYTUWNBVAHEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO2S/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)/p-1.
What are the key properties of 2-(2-aminophenyl)sulfanylacetate?
2-(2-aminophenyl)sulfanylacetate has a molecular weight of 182.22 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)sulfanylacetate is sourced from PubChem (CID 4739500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).