1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-ethylimidazol-2-yl)ethanol

C15H18N2O2S — CID 106601006

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-ethylimidazol-2-yl)ethanol
SMILESCCn1ccnc1CC(O)C1CSc2ccccc2O1
InChIInChI=1S/C15H18N2O2S/c1-2-17-8-7-16-15(17)9-11(18)13-10-20-14-6-4-3-5-12(14)19-13/h3-8,11,13,18H,2,9-10H2,1H3
InChIKeyLTYCRGHAGKUGII-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.36
Rot. Bonds4

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

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-ethylimidazol-2-yl)ethanol (PubChem CID 106601006) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-ethylimidazol-2-yl)ethanol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-ethylimidazol-2-yl)ethanol
PubChem CID106601006
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-ethylimidazol-2-yl)ethanol
SMILESCCn1ccnc1CC(O)C1CSc2ccccc2O1
InChIInChI=1S/C15H18N2O2S/c1-2-17-8-7-16-15(17)9-11(18)13-10-20-14-6-4-3-5-12(14)19-13/h3-8,11,13,18H,2,9-10H2,1H3
InChIKeyLTYCRGHAGKUGII-UHFFFAOYSA-N
XLogP2.36
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 106600974
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol
CID 106601046
1-(3,4-dihydro-2H-chromen-3-yl)-2-(1-ethylimidazol-2-yl)ethanol
CID 79752635
2-(1-ethylimidazol-2-yl)-1-(2-phenylcyclopropyl)ethanol
CID 115819256
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methylhexan-1-ol
CID 106600918
2-(2,3-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanol
CID 106601112
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-ethylimidazol-2-yl)ethanol
CID 79752863
1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-ethylimidazol-2-yl)ethanol
CID 103345287
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethylcyclohexyl)methanol
CID 106601084
1-(2,2-dimethylcyclopropyl)-2-(1-ethylimidazol-2-yl)ethanol
CID 107005397
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone
CID 106600735
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol
CID 106600903

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-ethylimidazol-2-yl)ethanol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-ethylimidazol-2-yl)ethanol (CID 106601006) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-ethylimidazol-2-yl)ethanol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-ethylimidazol-2-yl)ethanol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-ethylimidazol-2-yl)ethanol is CCn1ccnc1CC(O)C1CSc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-ethylimidazol-2-yl)ethanol?
The InChIKey is LTYCRGHAGKUGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-2-17-8-7-16-15(17)9-11(18)13-10-20-14-6-4-3-5-12(14)19-13/h3-8,11,13,18H,2,9-10H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-ethylimidazol-2-yl)ethanol?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-ethylimidazol-2-yl)ethanol has a molecular weight of 290.39 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-ethylimidazol-2-yl)ethanol is sourced from PubChem (CID 106601006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).