2-(1-fluoroprop-2-enylamino)-3-sulfanylpropanoic acid

C6H10FNO2S — CID 87188608

IUPAC2-(1-fluoroprop-2-enylamino)-3-sulfanylpropanoic acid
SMILESC=CC(F)NC(CS)C(=O)O
InChIInChI=1S/C6H10FNO2S/c1-2-5(7)8-4(3-11)6(9)10/h2,4-5,8,11H,1,3H2,(H,9,10)
InChIKeyMNIMLIIUDJFUFU-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.44
Rot. Bonds5

About 2-(1-fluoroprop-2-enylamino)-3-sulfanylpropanoic acid

2-(1-fluoroprop-2-enylamino)-3-sulfanylpropanoic acid (PubChem CID 87188608) has the molecular formula C6H10FNO2S and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-(1-fluoroprop-2-enylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(1-fluoroprop-2-enylamino)-3-sulfanylpropanoic acid
PubChem CID87188608
Molecular FormulaC6H10FNO2S
Molecular Weight179.22 g/mol
Exact Mass179.04
IUPAC Name2-(1-fluoroprop-2-enylamino)-3-sulfanylpropanoic acid
SMILESC=CC(F)NC(CS)C(=O)O
InChIInChI=1S/C6H10FNO2S/c1-2-5(7)8-4(3-11)6(9)10/h2,4-5,8,11H,1,3H2,(H,9,10)
InChIKeyMNIMLIIUDJFUFU-UHFFFAOYSA-N
XLogP0.44
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(1-fluoroprop-2-enylamino)-3-sulfanylpropanoic 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 2-(1-fluoroprop-2-enylamino)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(1-fluoroprop-2-enylamino)-3-sulfanylpropanoic acid (CID 87188608) is 2-(1-fluoroprop-2-enylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(1-fluoroprop-2-enylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(1-fluoroprop-2-enylamino)-3-sulfanylpropanoic acid is C=CC(F)NC(CS)C(=O)O.
What is the InChIKey of 2-(1-fluoroprop-2-enylamino)-3-sulfanylpropanoic acid?
The InChIKey is MNIMLIIUDJFUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FNO2S/c1-2-5(7)8-4(3-11)6(9)10/h2,4-5,8,11H,1,3H2,(H,9,10).
What are the key properties of 2-(1-fluoroprop-2-enylamino)-3-sulfanylpropanoic acid?
2-(1-fluoroprop-2-enylamino)-3-sulfanylpropanoic acid has a molecular weight of 179.22 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoroprop-2-enylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 87188608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).