1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol

C12H16O3S — CID 106601046

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol
SMILESCCOCC(O)C1CSc2ccccc2O1
InChIInChI=1S/C12H16O3S/c1-2-14-7-9(13)11-8-16-12-6-4-3-5-10(12)15-11/h3-6,9,11,13H,2,7-8H2,1H3
InChIKeyUQOOYTFMPUTNDP-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.94
Rot. Bonds4

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

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol (PubChem CID 106601046) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol
PubChem CID106601046
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol
SMILESCCOCC(O)C1CSc2ccccc2O1
InChIInChI=1S/C12H16O3S/c1-2-14-7-9(13)11-8-16-12-6-4-3-5-10(12)15-11/h3-6,9,11,13H,2,7-8H2,1H3
InChIKeyUQOOYTFMPUTNDP-UHFFFAOYSA-N
XLogP1.94
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methylhexan-1-ol
CID 106600918
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol
CID 106600903
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
CID 106601197
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-thiophen-3-ylethanol
CID 106600901
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methoxy-N-methylethanamine
CID 106601476
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N,2-dimethylbutan-1-amine
CID 106601449
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-ethylimidazol-2-yl)ethanol
CID 106601006
2-(2,3-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanol
CID 106601112
2,3-dihydro-1,4-benzoxathiin-2-yl-(5-ethoxy-3-pyridinyl)methanol
CID 106601125
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethylcyclohexyl)methanol
CID 106601084
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 106600974
2,3-dihydro-1,4-benzoxathiin-2-yl(thiophen-2-yl)methanol
CID 106600947

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol (CID 106601046) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol is CCOCC(O)C1CSc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol?
The InChIKey is UQOOYTFMPUTNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-2-14-7-9(13)11-8-16-12-6-4-3-5-10(12)15-11/h3-6,9,11,13H,2,7-8H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol has a molecular weight of 240.32 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol is sourced from PubChem (CID 106601046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).