1-pentyl-3-pentylsulfanylpyrazin-2-one

C14H24N2OS — CID 66879347

IUPAC1-pentyl-3-pentylsulfanylpyrazin-2-one
SMILESCCCCCSc1nccn(CCCCC)c1=O
InChIInChI=1S/C14H24N2OS/c1-3-5-7-10-16-11-9-15-13(14(16)17)18-12-8-6-4-2/h9,11H,3-8,10,12H2,1-2H3
InChIKeyRFQDLURDGMTXSN-UHFFFAOYSA-N
MW268.43 g/mol
LogP3.72
Rot. Bonds9

About 1-pentyl-3-pentylsulfanylpyrazin-2-one

1-pentyl-3-pentylsulfanylpyrazin-2-one (PubChem CID 66879347) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 1-pentyl-3-pentylsulfanylpyrazin-2-one.

Molecular Properties

Compound Name1-pentyl-3-pentylsulfanylpyrazin-2-one
PubChem CID66879347
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name1-pentyl-3-pentylsulfanylpyrazin-2-one
SMILESCCCCCSc1nccn(CCCCC)c1=O
InChIInChI=1S/C14H24N2OS/c1-3-5-7-10-16-11-9-15-13(14(16)17)18-12-8-6-4-2/h9,11H,3-8,10,12H2,1-2H3
InChIKeyRFQDLURDGMTXSN-UHFFFAOYSA-N
XLogP3.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-pentylsulfanylpyrazin-2-one?
The IUPAC name of 1-pentyl-3-pentylsulfanylpyrazin-2-one (CID 66879347) is 1-pentyl-3-pentylsulfanylpyrazin-2-one.
What is the SMILES notation for 1-pentyl-3-pentylsulfanylpyrazin-2-one?
The canonical SMILES for 1-pentyl-3-pentylsulfanylpyrazin-2-one is CCCCCSc1nccn(CCCCC)c1=O.
What is the InChIKey of 1-pentyl-3-pentylsulfanylpyrazin-2-one?
The InChIKey is RFQDLURDGMTXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-3-5-7-10-16-11-9-15-13(14(16)17)18-12-8-6-4-2/h9,11H,3-8,10,12H2,1-2H3.
What are the key properties of 1-pentyl-3-pentylsulfanylpyrazin-2-one?
1-pentyl-3-pentylsulfanylpyrazin-2-one has a molecular weight of 268.43 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-pentylsulfanylpyrazin-2-one is sourced from PubChem (CID 66879347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).