1-phenyl-2-(2-sulfanylidenepyrazin-1-yl)ethanone

C12H10N2OS — CID 139735976

IUPAC1-phenyl-2-(2-sulfanylidenepyrazin-1-yl)ethanone
SMILESO=C(Cn1ccncc1=S)c1ccccc1
InChIInChI=1S/C12H10N2OS/c15-11(10-4-2-1-3-5-10)9-14-7-6-13-8-12(14)16/h1-8H,9H2
InChIKeyUOUTZVVURNMGEC-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.50
Rot. Bonds3

About 1-phenyl-2-(2-sulfanylidenepyrazin-1-yl)ethanone

1-phenyl-2-(2-sulfanylidenepyrazin-1-yl)ethanone (PubChem CID 139735976) has the molecular formula C12H10N2OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 1-phenyl-2-(2-sulfanylidenepyrazin-1-yl)ethanone.

Molecular Properties

Compound Name1-phenyl-2-(2-sulfanylidenepyrazin-1-yl)ethanone
PubChem CID139735976
Molecular FormulaC12H10N2OS
Molecular Weight230.29 g/mol
Exact Mass230.05
IUPAC Name1-phenyl-2-(2-sulfanylidenepyrazin-1-yl)ethanone
SMILESO=C(Cn1ccncc1=S)c1ccccc1
InChIInChI=1S/C12H10N2OS/c15-11(10-4-2-1-3-5-10)9-14-7-6-13-8-12(14)16/h1-8H,9H2
InChIKeyUOUTZVVURNMGEC-UHFFFAOYSA-N
XLogP2.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(2-sulfanylidenepyrazin-1-yl)ethanone?
The IUPAC name of 1-phenyl-2-(2-sulfanylidenepyrazin-1-yl)ethanone (CID 139735976) is 1-phenyl-2-(2-sulfanylidenepyrazin-1-yl)ethanone.
What is the SMILES notation for 1-phenyl-2-(2-sulfanylidenepyrazin-1-yl)ethanone?
The canonical SMILES for 1-phenyl-2-(2-sulfanylidenepyrazin-1-yl)ethanone is O=C(Cn1ccncc1=S)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(2-sulfanylidenepyrazin-1-yl)ethanone?
The InChIKey is UOUTZVVURNMGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS/c15-11(10-4-2-1-3-5-10)9-14-7-6-13-8-12(14)16/h1-8H,9H2.
What are the key properties of 1-phenyl-2-(2-sulfanylidenepyrazin-1-yl)ethanone?
1-phenyl-2-(2-sulfanylidenepyrazin-1-yl)ethanone has a molecular weight of 230.29 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(2-sulfanylidenepyrazin-1-yl)ethanone is sourced from PubChem (CID 139735976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).