6-methoxy-2-[[1-(sulfanylmethyl)cyclopentyl]methyl]pyridazin-3-one

C12H18N2O2S — CID 105062259

IUPAC6-methoxy-2-[[1-(sulfanylmethyl)cyclopentyl]methyl]pyridazin-3-one
SMILESCOc1ccc(=O)n(CC2(CS)CCCC2)n1
InChIInChI=1S/C12H18N2O2S/c1-16-10-4-5-11(15)14(13-10)8-12(9-17)6-2-3-7-12/h4-5,17H,2-3,6-9H2,1H3
InChIKeyJAYYBQUTTOIMTL-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.74
Rot. Bonds4

About 6-methoxy-2-[[1-(sulfanylmethyl)cyclopentyl]methyl]pyridazin-3-one

6-methoxy-2-[[1-(sulfanylmethyl)cyclopentyl]methyl]pyridazin-3-one (PubChem CID 105062259) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 6-methoxy-2-[[1-(sulfanylmethyl)cyclopentyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-methoxy-2-[[1-(sulfanylmethyl)cyclopentyl]methyl]pyridazin-3-one
PubChem CID105062259
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name6-methoxy-2-[[1-(sulfanylmethyl)cyclopentyl]methyl]pyridazin-3-one
SMILESCOc1ccc(=O)n(CC2(CS)CCCC2)n1
InChIInChI=1S/C12H18N2O2S/c1-16-10-4-5-11(15)14(13-10)8-12(9-17)6-2-3-7-12/h4-5,17H,2-3,6-9H2,1H3
InChIKeyJAYYBQUTTOIMTL-UHFFFAOYSA-N
XLogP1.74
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[[1-(sulfanylmethyl)cyclopentyl]methyl]pyridazin-3-one?
The IUPAC name of 6-methoxy-2-[[1-(sulfanylmethyl)cyclopentyl]methyl]pyridazin-3-one (CID 105062259) is 6-methoxy-2-[[1-(sulfanylmethyl)cyclopentyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-methoxy-2-[[1-(sulfanylmethyl)cyclopentyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-methoxy-2-[[1-(sulfanylmethyl)cyclopentyl]methyl]pyridazin-3-one is COc1ccc(=O)n(CC2(CS)CCCC2)n1.
What is the InChIKey of 6-methoxy-2-[[1-(sulfanylmethyl)cyclopentyl]methyl]pyridazin-3-one?
The InChIKey is JAYYBQUTTOIMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-16-10-4-5-11(15)14(13-10)8-12(9-17)6-2-3-7-12/h4-5,17H,2-3,6-9H2,1H3.
What are the key properties of 6-methoxy-2-[[1-(sulfanylmethyl)cyclopentyl]methyl]pyridazin-3-one?
6-methoxy-2-[[1-(sulfanylmethyl)cyclopentyl]methyl]pyridazin-3-one has a molecular weight of 254.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[[1-(sulfanylmethyl)cyclopentyl]methyl]pyridazin-3-one is sourced from PubChem (CID 105062259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).