1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol

C15H16N2O2S — CID 106601994

IUPAC1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol
SMILESCc1nc(C2CSc3ccccc3O2)ncc1C(C)O
InChIInChI=1S/C15H16N2O2S/c1-9-11(10(2)18)7-16-15(17-9)13-8-20-14-6-4-3-5-12(14)19-13/h3-7,10,13,18H,8H2,1-2H3
InChIKeyITUWJDLZUCUNIJ-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.06
Rot. Bonds2

About 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol

1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol (PubChem CID 106601994) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol
PubChem CID106601994
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol
SMILESCc1nc(C2CSc3ccccc3O2)ncc1C(C)O
InChIInChI=1S/C15H16N2O2S/c1-9-11(10(2)18)7-16-15(17-9)13-8-20-14-6-4-3-5-12(14)19-13/h3-7,10,13,18H,8H2,1-2H3
InChIKeyITUWJDLZUCUNIJ-UHFFFAOYSA-N
XLogP3.06
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol (CID 106601994) is 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol is Cc1nc(C2CSc3ccccc3O2)ncc1C(C)O.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol?
The InChIKey is ITUWJDLZUCUNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-9-11(10(2)18)7-16-15(17-9)13-8-20-14-6-4-3-5-12(14)19-13/h3-7,10,13,18H,8H2,1-2H3.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol?
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol has a molecular weight of 288.37 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol is sourced from PubChem (CID 106601994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).