3-(4-aminosulfanylphenyl)prop-2-enoic acid

C9H9NO2S — CID 154269247

IUPAC3-(4-aminosulfanylphenyl)prop-2-enoic acid
SMILESNSc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C9H9NO2S/c10-13-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,10H2,(H,11,12)
InChIKeyDKSXOPRYGJNITJ-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.75
Rot. Bonds3

About 3-(4-aminosulfanylphenyl)prop-2-enoic acid

3-(4-aminosulfanylphenyl)prop-2-enoic acid (PubChem CID 154269247) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 3-(4-aminosulfanylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-aminosulfanylphenyl)prop-2-enoic acid
PubChem CID154269247
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name3-(4-aminosulfanylphenyl)prop-2-enoic acid
SMILESNSc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C9H9NO2S/c10-13-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,10H2,(H,11,12)
InChIKeyDKSXOPRYGJNITJ-UHFFFAOYSA-N
XLogP1.75
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-aminosulfanylphenyl)prop-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

Related Compounds

(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
3-(4-carbamimidoylphenyl)prop-2-enoic acid
CID 54071755
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
3-(4-carbonochloridoylphenyl)prop-2-enoic acid
CID 85441841
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
azanium 4-[(E)-2-carboxyethenyl]phenolate
CID 54720228
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
(E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169464031
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminosulfanylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-aminosulfanylphenyl)prop-2-enoic acid (CID 154269247) is 3-(4-aminosulfanylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-aminosulfanylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-aminosulfanylphenyl)prop-2-enoic acid is NSc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-(4-aminosulfanylphenyl)prop-2-enoic acid?
The InChIKey is DKSXOPRYGJNITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c10-13-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,10H2,(H,11,12).
What are the key properties of 3-(4-aminosulfanylphenyl)prop-2-enoic acid?
3-(4-aminosulfanylphenyl)prop-2-enoic acid has a molecular weight of 195.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminosulfanylphenyl)prop-2-enoic acid is sourced from PubChem (CID 154269247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).