1-(3,4-dihydroxyphenyl)-2-pyrazin-2-ylsulfanylethanone

C12H10N2O3S — CID 63381744

IUPAC1-(3,4-dihydroxyphenyl)-2-pyrazin-2-ylsulfanylethanone
SMILESO=C(CSc1cnccn1)c1ccc(O)c(O)c1
InChIInChI=1S/C12H10N2O3S/c15-9-2-1-8(5-10(9)16)11(17)7-18-12-6-13-3-4-14-12/h1-6,15-16H,7H2
InChIKeySGYAARCHVMEUBJ-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.86
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-pyrazin-2-ylsulfanylethanone

1-(3,4-dihydroxyphenyl)-2-pyrazin-2-ylsulfanylethanone (PubChem CID 63381744) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-pyrazin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-pyrazin-2-ylsulfanylethanone
PubChem CID63381744
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name1-(3,4-dihydroxyphenyl)-2-pyrazin-2-ylsulfanylethanone
SMILESO=C(CSc1cnccn1)c1ccc(O)c(O)c1
InChIInChI=1S/C12H10N2O3S/c15-9-2-1-8(5-10(9)16)11(17)7-18-12-6-13-3-4-14-12/h1-6,15-16H,7H2
InChIKeySGYAARCHVMEUBJ-UHFFFAOYSA-N
XLogP1.86
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-pyrazin-2-ylsulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-pyrazin-2-ylsulfanylethanone (CID 63381744) is 1-(3,4-dihydroxyphenyl)-2-pyrazin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-pyrazin-2-ylsulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-pyrazin-2-ylsulfanylethanone is O=C(CSc1cnccn1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-pyrazin-2-ylsulfanylethanone?
The InChIKey is SGYAARCHVMEUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c15-9-2-1-8(5-10(9)16)11(17)7-18-12-6-13-3-4-14-12/h1-6,15-16H,7H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-pyrazin-2-ylsulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-pyrazin-2-ylsulfanylethanone has a molecular weight of 262.29 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-pyrazin-2-ylsulfanylethanone is sourced from PubChem (CID 63381744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).