S-(1-pyridazin-3-ylpropan-2-yl) ethanethioate

C9H12N2OS — CID 15475352

IUPACS-(1-pyridazin-3-ylpropan-2-yl) ethanethioate
SMILESCC(=O)SC(C)Cc1cccnn1
InChIInChI=1S/C9H12N2OS/c1-7(13-8(2)12)6-9-4-3-5-10-11-9/h3-5,7H,6H2,1-2H3
InChIKeyWRGLGSOGUGDCRR-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.69
Rot. Bonds3

About S-(1-pyridazin-3-ylpropan-2-yl) ethanethioate

S-(1-pyridazin-3-ylpropan-2-yl) ethanethioate (PubChem CID 15475352) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is S-(1-pyridazin-3-ylpropan-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(1-pyridazin-3-ylpropan-2-yl) ethanethioate
PubChem CID15475352
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC NameS-(1-pyridazin-3-ylpropan-2-yl) ethanethioate
SMILESCC(=O)SC(C)Cc1cccnn1
InChIInChI=1S/C9H12N2OS/c1-7(13-8(2)12)6-9-4-3-5-10-11-9/h3-5,7H,6H2,1-2H3
InChIKeyWRGLGSOGUGDCRR-UHFFFAOYSA-N
XLogP1.69
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
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-(1-pyridazin-3-ylpropan-2-yl) ethanethioate?
The IUPAC name of S-(1-pyridazin-3-ylpropan-2-yl) ethanethioate (CID 15475352) is S-(1-pyridazin-3-ylpropan-2-yl) ethanethioate.
What is the SMILES notation for S-(1-pyridazin-3-ylpropan-2-yl) ethanethioate?
The canonical SMILES for S-(1-pyridazin-3-ylpropan-2-yl) ethanethioate is CC(=O)SC(C)Cc1cccnn1.
What is the InChIKey of S-(1-pyridazin-3-ylpropan-2-yl) ethanethioate?
The InChIKey is WRGLGSOGUGDCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-7(13-8(2)12)6-9-4-3-5-10-11-9/h3-5,7H,6H2,1-2H3.
What are the key properties of S-(1-pyridazin-3-ylpropan-2-yl) ethanethioate?
S-(1-pyridazin-3-ylpropan-2-yl) ethanethioate has a molecular weight of 196.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-pyridazin-3-ylpropan-2-yl) ethanethioate is sourced from PubChem (CID 15475352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).