S-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate

C10H11ClN2OS — CID 169456828

IUPACS-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ncc(Cl)cc1N
InChIInChI=1S/C10H11ClN2OS/c1-7(14)15-4-2-3-10-9(12)5-8(11)6-13-10/h2-3,5-6H,4,12H2,1H3
InChIKeyWZCDJBLJIAXCGZ-UHFFFAOYSA-N
MW242.73 g/mol
LogP2.61
Rot. Bonds3

About S-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate

S-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate (PubChem CID 169456828) has the molecular formula C10H11ClN2OS and a molecular weight of 242.73 g/mol. Its IUPAC name is S-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate
PubChem CID169456828
Molecular FormulaC10H11ClN2OS
Molecular Weight242.73 g/mol
Exact Mass242.03
IUPAC NameS-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ncc(Cl)cc1N
InChIInChI=1S/C10H11ClN2OS/c1-7(14)15-4-2-3-10-9(12)5-8(11)6-13-10/h2-3,5-6H,4,12H2,1H3
InChIKeyWZCDJBLJIAXCGZ-UHFFFAOYSA-N
XLogP2.61
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.73
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate 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 S-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate (CID 169456828) is S-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ncc(Cl)cc1N.
What is the InChIKey of S-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate?
The InChIKey is WZCDJBLJIAXCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2OS/c1-7(14)15-4-2-3-10-9(12)5-8(11)6-13-10/h2-3,5-6H,4,12H2,1H3.
What are the key properties of S-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate?
S-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate has a molecular weight of 242.73 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).