6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazine-2-thione

C12H10N2O2S — CID 106515242

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazine-2-thione
SMILESS=c1cncc(-c2ccc3c(c2)OCCO3)[nH]1
InChIInChI=1S/C12H10N2O2S/c17-12-7-13-6-9(14-12)8-1-2-10-11(5-8)16-4-3-15-10/h1-2,5-7H,3-4H2,(H,14,17)
InChIKeyJFGMXYBPVQDHEG-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.58
Rot. Bonds1

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazine-2-thione

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazine-2-thione (PubChem CID 106515242) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazine-2-thione.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazine-2-thione
PubChem CID106515242
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazine-2-thione
SMILESS=c1cncc(-c2ccc3c(c2)OCCO3)[nH]1
InChIInChI=1S/C12H10N2O2S/c17-12-7-13-6-9(14-12)8-1-2-10-11(5-8)16-4-3-15-10/h1-2,5-7H,3-4H2,(H,14,17)
InChIKeyJFGMXYBPVQDHEG-UHFFFAOYSA-N
XLogP2.58
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]hydrazine
CID 116884079
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole
CID 67816809
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]-N-methylmethanamine
CID 43651418
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-1H-pyrimidine-4-thione
CID 106515251
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106515269
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole
CID 147188821
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole-2-carboxamide
CID 116883951
2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen
CID 143969673
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione
CID 106515203
4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
CID 115390660

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazine-2-thione?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazine-2-thione (CID 106515242) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazine-2-thione.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazine-2-thione?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazine-2-thione is S=c1cncc(-c2ccc3c(c2)OCCO3)[nH]1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazine-2-thione?
The InChIKey is JFGMXYBPVQDHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c17-12-7-13-6-9(14-12)8-1-2-10-11(5-8)16-4-3-15-10/h1-2,5-7H,3-4H2,(H,14,17).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazine-2-thione?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazine-2-thione has a molecular weight of 246.29 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazine-2-thione is sourced from PubChem (CID 106515242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).