S-[3-(3-amino-5-chloropyrazin-2-yl)prop-2-enyl] ethanethioate

C9H10ClN3OS — CID 169456984

IUPACS-[3-(3-amino-5-chloropyrazin-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ncc(Cl)nc1N
InChIInChI=1S/C9H10ClN3OS/c1-6(14)15-4-2-3-7-9(11)13-8(10)5-12-7/h2-3,5H,4H2,1H3,(H2,11,13)
InChIKeyZRGKWIZMLVTFIA-UHFFFAOYSA-N
MW243.72 g/mol
LogP2.01
Rot. Bonds3

About S-[3-(3-amino-5-chloropyrazin-2-yl)prop-2-enyl] ethanethioate

S-[3-(3-amino-5-chloropyrazin-2-yl)prop-2-enyl] ethanethioate (PubChem CID 169456984) has the molecular formula C9H10ClN3OS and a molecular weight of 243.72 g/mol. Its IUPAC name is S-[3-(3-amino-5-chloropyrazin-2-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-amino-5-chloropyrazin-2-yl)prop-2-enyl] ethanethioate
PubChem CID169456984
Molecular FormulaC9H10ClN3OS
Molecular Weight243.72 g/mol
Exact Mass243.02
IUPAC NameS-[3-(3-amino-5-chloropyrazin-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ncc(Cl)nc1N
InChIInChI=1S/C9H10ClN3OS/c1-6(14)15-4-2-3-7-9(11)13-8(10)5-12-7/h2-3,5H,4H2,1H3,(H2,11,13)
InChIKeyZRGKWIZMLVTFIA-UHFFFAOYSA-N
XLogP2.01
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-(3-amino-5-chloropyrazin-2-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(3-amino-5-chloropyrazin-2-yl)prop-2-enyl] ethanethioate (CID 169456984) is S-[3-(3-amino-5-chloropyrazin-2-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(3-amino-5-chloropyrazin-2-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(3-amino-5-chloropyrazin-2-yl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ncc(Cl)nc1N.
What is the InChIKey of S-[3-(3-amino-5-chloropyrazin-2-yl)prop-2-enyl] ethanethioate?
The InChIKey is ZRGKWIZMLVTFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3OS/c1-6(14)15-4-2-3-7-9(11)13-8(10)5-12-7/h2-3,5H,4H2,1H3,(H2,11,13).
What are the key properties of S-[3-(3-amino-5-chloropyrazin-2-yl)prop-2-enyl] ethanethioate?
S-[3-(3-amino-5-chloropyrazin-2-yl)prop-2-enyl] ethanethioate has a molecular weight of 243.72 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-amino-5-chloropyrazin-2-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).