S-[3-(5-amino-1H-pyrazol-4-yl)prop-2-enyl] ethanethioate

C8H11N3OS — CID 169456596

IUPACS-[3-(5-amino-1H-pyrazol-4-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cn[nH]c1N
InChIInChI=1S/C8H11N3OS/c1-6(12)13-4-2-3-7-5-10-11-8(7)9/h2-3,5H,4H2,1H3,(H3,9,10,11)
InChIKeyAAJPAIZRIOZSQP-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.28
Rot. Bonds3

About S-[3-(5-amino-1H-pyrazol-4-yl)prop-2-enyl] ethanethioate

S-[3-(5-amino-1H-pyrazol-4-yl)prop-2-enyl] ethanethioate (PubChem CID 169456596) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is S-[3-(5-amino-1H-pyrazol-4-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(5-amino-1H-pyrazol-4-yl)prop-2-enyl] ethanethioate
PubChem CID169456596
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC NameS-[3-(5-amino-1H-pyrazol-4-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cn[nH]c1N
InChIInChI=1S/C8H11N3OS/c1-6(12)13-4-2-3-7-5-10-11-8(7)9/h2-3,5H,4H2,1H3,(H3,9,10,11)
InChIKeyAAJPAIZRIOZSQP-UHFFFAOYSA-N
XLogP1.28
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(5-amino-1H-pyrazol-4-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(5-amino-1H-pyrazol-4-yl)prop-2-enyl] ethanethioate (CID 169456596) is S-[3-(5-amino-1H-pyrazol-4-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(5-amino-1H-pyrazol-4-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(5-amino-1H-pyrazol-4-yl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cn[nH]c1N.
What is the InChIKey of S-[3-(5-amino-1H-pyrazol-4-yl)prop-2-enyl] ethanethioate?
The InChIKey is AAJPAIZRIOZSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-6(12)13-4-2-3-7-5-10-11-8(7)9/h2-3,5H,4H2,1H3,(H3,9,10,11).
What are the key properties of S-[3-(5-amino-1H-pyrazol-4-yl)prop-2-enyl] ethanethioate?
S-[3-(5-amino-1H-pyrazol-4-yl)prop-2-enyl] ethanethioate has a molecular weight of 197.26 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(5-amino-1H-pyrazol-4-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).