(E)-4-(4-amino-3-fluorophenyl)sulfanylbut-2-enoic acid

C10H10FNO2S — CID 79141714

IUPAC(E)-4-(4-amino-3-fluorophenyl)sulfanylbut-2-enoic acid
SMILESNc1ccc(SC/C=C/C(=O)O)cc1F
InChIInChI=1S/C10H10FNO2S/c11-8-6-7(3-4-9(8)12)15-5-1-2-10(13)14/h1-4,6H,5,12H2,(H,13,14)/b2-1+
InChIKeyCGPKTDHLAYCYRG-OWOJBTEDSA-N
MW227.26 g/mol
LogP2.14
Rot. Bonds4

About (E)-4-(4-amino-3-fluorophenyl)sulfanylbut-2-enoic acid

(E)-4-(4-amino-3-fluorophenyl)sulfanylbut-2-enoic acid (PubChem CID 79141714) has the molecular formula C10H10FNO2S and a molecular weight of 227.26 g/mol. Its IUPAC name is (E)-4-(4-amino-3-fluorophenyl)sulfanylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-amino-3-fluorophenyl)sulfanylbut-2-enoic acid
PubChem CID79141714
Molecular FormulaC10H10FNO2S
Molecular Weight227.26 g/mol
Exact Mass227.04
IUPAC Name(E)-4-(4-amino-3-fluorophenyl)sulfanylbut-2-enoic acid
SMILESNc1ccc(SC/C=C/C(=O)O)cc1F
InChIInChI=1S/C10H10FNO2S/c11-8-6-7(3-4-9(8)12)15-5-1-2-10(13)14/h1-4,6H,5,12H2,(H,13,14)/b2-1+
InChIKeyCGPKTDHLAYCYRG-OWOJBTEDSA-N
XLogP2.14
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.14
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 (E)-4-(4-amino-3-fluorophenyl)sulfanylbut-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 (E)-4-(4-amino-3-fluorophenyl)sulfanylbut-2-enoic acid?
The IUPAC name of (E)-4-(4-amino-3-fluorophenyl)sulfanylbut-2-enoic acid (CID 79141714) is (E)-4-(4-amino-3-fluorophenyl)sulfanylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-amino-3-fluorophenyl)sulfanylbut-2-enoic acid?
The canonical SMILES for (E)-4-(4-amino-3-fluorophenyl)sulfanylbut-2-enoic acid is Nc1ccc(SC/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-4-(4-amino-3-fluorophenyl)sulfanylbut-2-enoic acid?
The InChIKey is CGPKTDHLAYCYRG-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H10FNO2S/c11-8-6-7(3-4-9(8)12)15-5-1-2-10(13)14/h1-4,6H,5,12H2,(H,13,14)/b2-1+.
What are the key properties of (E)-4-(4-amino-3-fluorophenyl)sulfanylbut-2-enoic acid?
(E)-4-(4-amino-3-fluorophenyl)sulfanylbut-2-enoic acid has a molecular weight of 227.26 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-amino-3-fluorophenyl)sulfanylbut-2-enoic acid is sourced from PubChem (CID 79141714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).