1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one

C17H24O2S — CID 106600750

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)C1CSc2ccccc2O1
InChIInChI=1S/C17H24O2S/c1-3-5-8-13(4-2)11-14(18)16-12-20-17-10-7-6-9-15(17)19-16/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3
InChIKeyOUZPLEYQFNPHBB-UHFFFAOYSA-N
MW292.44 g/mol
LogP4.72
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one (PubChem CID 106600750) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one
PubChem CID106600750
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)C1CSc2ccccc2O1
InChIInChI=1S/C17H24O2S/c1-3-5-8-13(4-2)11-14(18)16-12-20-17-10-7-6-9-15(17)19-16/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3
InChIKeyOUZPLEYQFNPHBB-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one (CID 106600750) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one is CCCCC(CC)CC(=O)C1CSc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one?
The InChIKey is OUZPLEYQFNPHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-3-5-8-13(4-2)11-14(18)16-12-20-17-10-7-6-9-15(17)19-16/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one has a molecular weight of 292.44 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one is sourced from PubChem (CID 106600750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).