3-methyl-1-[(E)-4-sulfanylbut-2-enyl]pyrazin-2-one

C9H12N2OS — CID 130571224

IUPAC3-methyl-1-[(E)-4-sulfanylbut-2-enyl]pyrazin-2-one
SMILESCc1nccn(C/C=C/CS)c1=O
InChIInChI=1S/C9H12N2OS/c1-8-9(12)11(6-4-10-8)5-2-3-7-13/h2-4,6,13H,5,7H2,1H3/b3-2+
InChIKeyMYHJJDLVCMXBCG-NSCUHMNNSA-N
MW196.28 g/mol
LogP1.04
Rot. Bonds3

About 3-methyl-1-[(E)-4-sulfanylbut-2-enyl]pyrazin-2-one

3-methyl-1-[(E)-4-sulfanylbut-2-enyl]pyrazin-2-one (PubChem CID 130571224) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is 3-methyl-1-[(E)-4-sulfanylbut-2-enyl]pyrazin-2-one.

Molecular Properties

Compound Name3-methyl-1-[(E)-4-sulfanylbut-2-enyl]pyrazin-2-one
PubChem CID130571224
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC Name3-methyl-1-[(E)-4-sulfanylbut-2-enyl]pyrazin-2-one
SMILESCc1nccn(C/C=C/CS)c1=O
InChIInChI=1S/C9H12N2OS/c1-8-9(12)11(6-4-10-8)5-2-3-7-13/h2-4,6,13H,5,7H2,1H3/b3-2+
InChIKeyMYHJJDLVCMXBCG-NSCUHMNNSA-N
XLogP1.04
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(E)-4-sulfanylbut-2-enyl]pyrazin-2-one?
The IUPAC name of 3-methyl-1-[(E)-4-sulfanylbut-2-enyl]pyrazin-2-one (CID 130571224) is 3-methyl-1-[(E)-4-sulfanylbut-2-enyl]pyrazin-2-one.
What is the SMILES notation for 3-methyl-1-[(E)-4-sulfanylbut-2-enyl]pyrazin-2-one?
The canonical SMILES for 3-methyl-1-[(E)-4-sulfanylbut-2-enyl]pyrazin-2-one is Cc1nccn(C/C=C/CS)c1=O.
What is the InChIKey of 3-methyl-1-[(E)-4-sulfanylbut-2-enyl]pyrazin-2-one?
The InChIKey is MYHJJDLVCMXBCG-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-8-9(12)11(6-4-10-8)5-2-3-7-13/h2-4,6,13H,5,7H2,1H3/b3-2+.
What are the key properties of 3-methyl-1-[(E)-4-sulfanylbut-2-enyl]pyrazin-2-one?
3-methyl-1-[(E)-4-sulfanylbut-2-enyl]pyrazin-2-one has a molecular weight of 196.28 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(E)-4-sulfanylbut-2-enyl]pyrazin-2-one is sourced from PubChem (CID 130571224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).