1-(1,3-benzodioxol-5-yl)-2-pyrazin-2-ylsulfanylethanone

C13H10N2O3S — CID 63381566

IUPAC1-(1,3-benzodioxol-5-yl)-2-pyrazin-2-ylsulfanylethanone
SMILESO=C(CSc1cnccn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H10N2O3S/c16-10(7-19-13-6-14-3-4-15-13)9-1-2-11-12(5-9)18-8-17-11/h1-6H,7-8H2
InChIKeyKKZCJVVSLXTBAH-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.18
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-pyrazin-2-ylsulfanylethanone

1-(1,3-benzodioxol-5-yl)-2-pyrazin-2-ylsulfanylethanone (PubChem CID 63381566) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-pyrazin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-pyrazin-2-ylsulfanylethanone
PubChem CID63381566
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-pyrazin-2-ylsulfanylethanone
SMILESO=C(CSc1cnccn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H10N2O3S/c16-10(7-19-13-6-14-3-4-15-13)9-1-2-11-12(5-9)18-8-17-11/h1-6H,7-8H2
InChIKeyKKZCJVVSLXTBAH-UHFFFAOYSA-N
XLogP2.18
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-pyrazin-2-ylsulfanylethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-pyrazin-2-ylsulfanylethanone (CID 63381566) is 1-(1,3-benzodioxol-5-yl)-2-pyrazin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-pyrazin-2-ylsulfanylethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-pyrazin-2-ylsulfanylethanone is O=C(CSc1cnccn1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-pyrazin-2-ylsulfanylethanone?
The InChIKey is KKZCJVVSLXTBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c16-10(7-19-13-6-14-3-4-15-13)9-1-2-11-12(5-9)18-8-17-11/h1-6H,7-8H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-pyrazin-2-ylsulfanylethanone?
1-(1,3-benzodioxol-5-yl)-2-pyrazin-2-ylsulfanylethanone has a molecular weight of 274.30 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-pyrazin-2-ylsulfanylethanone is sourced from PubChem (CID 63381566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).