4-pentyl-2-sulfanylidene-1H-pyrazin-3-one

C9H14N2OS — CID 87187981

IUPAC4-pentyl-2-sulfanylidene-1H-pyrazin-3-one
SMILESCCCCCn1cc[nH]c(=S)c1=O
InChIInChI=1S/C9H14N2OS/c1-2-3-4-6-11-7-5-10-8(13)9(11)12/h5,7H,2-4,6H2,1H3,(H,10,13)
InChIKeyPATAMOVDNAHNSP-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.10
Rot. Bonds4

About 4-pentyl-2-sulfanylidene-1H-pyrazin-3-one

4-pentyl-2-sulfanylidene-1H-pyrazin-3-one (PubChem CID 87187981) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-pentyl-2-sulfanylidene-1H-pyrazin-3-one.

Molecular Properties

Compound Name4-pentyl-2-sulfanylidene-1H-pyrazin-3-one
PubChem CID87187981
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name4-pentyl-2-sulfanylidene-1H-pyrazin-3-one
SMILESCCCCCn1cc[nH]c(=S)c1=O
InChIInChI=1S/C9H14N2OS/c1-2-3-4-6-11-7-5-10-8(13)9(11)12/h5,7H,2-4,6H2,1H3,(H,10,13)
InChIKeyPATAMOVDNAHNSP-UHFFFAOYSA-N
XLogP2.10
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentyl-2-sulfanylidene-1H-pyrazin-3-one?
The IUPAC name of 4-pentyl-2-sulfanylidene-1H-pyrazin-3-one (CID 87187981) is 4-pentyl-2-sulfanylidene-1H-pyrazin-3-one.
What is the SMILES notation for 4-pentyl-2-sulfanylidene-1H-pyrazin-3-one?
The canonical SMILES for 4-pentyl-2-sulfanylidene-1H-pyrazin-3-one is CCCCCn1cc[nH]c(=S)c1=O.
What is the InChIKey of 4-pentyl-2-sulfanylidene-1H-pyrazin-3-one?
The InChIKey is PATAMOVDNAHNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-2-3-4-6-11-7-5-10-8(13)9(11)12/h5,7H,2-4,6H2,1H3,(H,10,13).
What are the key properties of 4-pentyl-2-sulfanylidene-1H-pyrazin-3-one?
4-pentyl-2-sulfanylidene-1H-pyrazin-3-one has a molecular weight of 198.29 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-2-sulfanylidene-1H-pyrazin-3-one is sourced from PubChem (CID 87187981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).