4-(2-aminophenyl)sulfanylbut-2-enoic acid

C10H11NO2S — CID 76940753

IUPAC4-(2-aminophenyl)sulfanylbut-2-enoic acid
SMILESNc1ccccc1SCC=CC(=O)O
InChIInChI=1S/C10H11NO2S/c11-8-4-1-2-5-9(8)14-7-3-6-10(12)13/h1-6H,7,11H2,(H,12,13)
InChIKeyXFVRPSPLKVLQLV-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.00
Rot. Bonds4

About 4-(2-aminophenyl)sulfanylbut-2-enoic acid

4-(2-aminophenyl)sulfanylbut-2-enoic acid (PubChem CID 76940753) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 4-(2-aminophenyl)sulfanylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2-aminophenyl)sulfanylbut-2-enoic acid
PubChem CID76940753
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name4-(2-aminophenyl)sulfanylbut-2-enoic acid
SMILESNc1ccccc1SCC=CC(=O)O
InChIInChI=1S/C10H11NO2S/c11-8-4-1-2-5-9(8)14-7-3-6-10(12)13/h1-6H,7,11H2,(H,12,13)
InChIKeyXFVRPSPLKVLQLV-UHFFFAOYSA-N
XLogP2.00
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)sulfanylbut-2-enoic acid?
The IUPAC name of 4-(2-aminophenyl)sulfanylbut-2-enoic acid (CID 76940753) is 4-(2-aminophenyl)sulfanylbut-2-enoic acid.
What is the SMILES notation for 4-(2-aminophenyl)sulfanylbut-2-enoic acid?
The canonical SMILES for 4-(2-aminophenyl)sulfanylbut-2-enoic acid is Nc1ccccc1SCC=CC(=O)O.
What is the InChIKey of 4-(2-aminophenyl)sulfanylbut-2-enoic acid?
The InChIKey is XFVRPSPLKVLQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c11-8-4-1-2-5-9(8)14-7-3-6-10(12)13/h1-6H,7,11H2,(H,12,13).
What are the key properties of 4-(2-aminophenyl)sulfanylbut-2-enoic acid?
4-(2-aminophenyl)sulfanylbut-2-enoic acid has a molecular weight of 209.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)sulfanylbut-2-enoic acid is sourced from PubChem (CID 76940753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).