4-(3-aminophenyl)sulfanyl-2-methylbut-2-enoic acid

C11H13NO2S — CID 79134286

IUPAC4-(3-aminophenyl)sulfanyl-2-methylbut-2-enoic acid
SMILESCC(=CCSc1cccc(N)c1)C(=O)O
InChIInChI=1S/C11H13NO2S/c1-8(11(13)14)5-6-15-10-4-2-3-9(12)7-10/h2-5,7H,6,12H2,1H3,(H,13,14)
InChIKeyFCBLGOLVQODIRD-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.39
Rot. Bonds4

About 4-(3-aminophenyl)sulfanyl-2-methylbut-2-enoic acid

4-(3-aminophenyl)sulfanyl-2-methylbut-2-enoic acid (PubChem CID 79134286) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 4-(3-aminophenyl)sulfanyl-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(3-aminophenyl)sulfanyl-2-methylbut-2-enoic acid
PubChem CID79134286
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name4-(3-aminophenyl)sulfanyl-2-methylbut-2-enoic acid
SMILESCC(=CCSc1cccc(N)c1)C(=O)O
InChIInChI=1S/C11H13NO2S/c1-8(11(13)14)5-6-15-10-4-2-3-9(12)7-10/h2-5,7H,6,12H2,1H3,(H,13,14)
InChIKeyFCBLGOLVQODIRD-UHFFFAOYSA-N
XLogP2.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.39
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'}

Analyze 4-(3-aminophenyl)sulfanyl-2-methylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)sulfanyl-2-methylbut-2-enoic acid?
The IUPAC name of 4-(3-aminophenyl)sulfanyl-2-methylbut-2-enoic acid (CID 79134286) is 4-(3-aminophenyl)sulfanyl-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(3-aminophenyl)sulfanyl-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(3-aminophenyl)sulfanyl-2-methylbut-2-enoic acid is CC(=CCSc1cccc(N)c1)C(=O)O.
What is the InChIKey of 4-(3-aminophenyl)sulfanyl-2-methylbut-2-enoic acid?
The InChIKey is FCBLGOLVQODIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-8(11(13)14)5-6-15-10-4-2-3-9(12)7-10/h2-5,7H,6,12H2,1H3,(H,13,14).
What are the key properties of 4-(3-aminophenyl)sulfanyl-2-methylbut-2-enoic acid?
4-(3-aminophenyl)sulfanyl-2-methylbut-2-enoic acid has a molecular weight of 223.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)sulfanyl-2-methylbut-2-enoic acid is sourced from PubChem (CID 79134286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).