3-ethyl-4-(pyridazin-3-ylmethyl)thiolan-2-one

C11H14N2OS — CID 15020474

IUPAC3-ethyl-4-(pyridazin-3-ylmethyl)thiolan-2-one
SMILESCCC1C(=O)SCC1Cc1cccnn1
InChIInChI=1S/C11H14N2OS/c1-2-10-8(7-15-11(10)14)6-9-4-3-5-12-13-9/h3-5,8,10H,2,6-7H2,1H3
InChIKeyKYIXDUGXZKHUEK-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.93
Rot. Bonds3

About 3-ethyl-4-(pyridazin-3-ylmethyl)thiolan-2-one

3-ethyl-4-(pyridazin-3-ylmethyl)thiolan-2-one (PubChem CID 15020474) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-ethyl-4-(pyridazin-3-ylmethyl)thiolan-2-one.

Molecular Properties

Compound Name3-ethyl-4-(pyridazin-3-ylmethyl)thiolan-2-one
PubChem CID15020474
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name3-ethyl-4-(pyridazin-3-ylmethyl)thiolan-2-one
SMILESCCC1C(=O)SCC1Cc1cccnn1
InChIInChI=1S/C11H14N2OS/c1-2-10-8(7-15-11(10)14)6-9-4-3-5-12-13-9/h3-5,8,10H,2,6-7H2,1H3
InChIKeyKYIXDUGXZKHUEK-UHFFFAOYSA-N
XLogP1.93
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.93
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 3-ethyl-4-(pyridazin-3-ylmethyl)thiolan-2-one?
The IUPAC name of 3-ethyl-4-(pyridazin-3-ylmethyl)thiolan-2-one (CID 15020474) is 3-ethyl-4-(pyridazin-3-ylmethyl)thiolan-2-one.
What is the SMILES notation for 3-ethyl-4-(pyridazin-3-ylmethyl)thiolan-2-one?
The canonical SMILES for 3-ethyl-4-(pyridazin-3-ylmethyl)thiolan-2-one is CCC1C(=O)SCC1Cc1cccnn1.
What is the InChIKey of 3-ethyl-4-(pyridazin-3-ylmethyl)thiolan-2-one?
The InChIKey is KYIXDUGXZKHUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-2-10-8(7-15-11(10)14)6-9-4-3-5-12-13-9/h3-5,8,10H,2,6-7H2,1H3.
What are the key properties of 3-ethyl-4-(pyridazin-3-ylmethyl)thiolan-2-one?
3-ethyl-4-(pyridazin-3-ylmethyl)thiolan-2-one has a molecular weight of 222.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(pyridazin-3-ylmethyl)thiolan-2-one is sourced from PubChem (CID 15020474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).