2-(3,4-dihydro-1H-isochromen-7-ylmethylsulfonyl)pyrazine

C14H14N2O3S — CID 167918839

IUPAC2-(3,4-dihydro-1H-isochromen-7-ylmethylsulfonyl)pyrazine
SMILESO=S(=O)(Cc1ccc2c(c1)COCC2)c1cnccn1
InChIInChI=1S/C14H14N2O3S/c17-20(18,14-8-15-4-5-16-14)10-11-1-2-12-3-6-19-9-13(12)7-11/h1-2,4-5,7-8H,3,6,9-10H2
InChIKeyDAYLMVUYSJDIPU-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.52
Rot. Bonds3

About 2-(3,4-dihydro-1H-isochromen-7-ylmethylsulfonyl)pyrazine

2-(3,4-dihydro-1H-isochromen-7-ylmethylsulfonyl)pyrazine (PubChem CID 167918839) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-7-ylmethylsulfonyl)pyrazine.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-7-ylmethylsulfonyl)pyrazine
PubChem CID167918839
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name2-(3,4-dihydro-1H-isochromen-7-ylmethylsulfonyl)pyrazine
SMILESO=S(=O)(Cc1ccc2c(c1)COCC2)c1cnccn1
InChIInChI=1S/C14H14N2O3S/c17-20(18,14-8-15-4-5-16-14)10-11-1-2-12-3-6-19-9-13(12)7-11/h1-2,4-5,7-8H,3,6,9-10H2
InChIKeyDAYLMVUYSJDIPU-UHFFFAOYSA-N
XLogP1.52
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-7-ylmethylsulfonyl)pyrazine?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-7-ylmethylsulfonyl)pyrazine (CID 167918839) is 2-(3,4-dihydro-1H-isochromen-7-ylmethylsulfonyl)pyrazine.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-7-ylmethylsulfonyl)pyrazine?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-7-ylmethylsulfonyl)pyrazine is O=S(=O)(Cc1ccc2c(c1)COCC2)c1cnccn1.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-7-ylmethylsulfonyl)pyrazine?
The InChIKey is DAYLMVUYSJDIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c17-20(18,14-8-15-4-5-16-14)10-11-1-2-12-3-6-19-9-13(12)7-11/h1-2,4-5,7-8H,3,6,9-10H2.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-7-ylmethylsulfonyl)pyrazine?
2-(3,4-dihydro-1H-isochromen-7-ylmethylsulfonyl)pyrazine has a molecular weight of 290.34 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-7-ylmethylsulfonyl)pyrazine is sourced from PubChem (CID 167918839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).