1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol

C15H18N2O2S — CID 106600974

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
SMILESCn1ccnc1CCC(O)C1CSc2ccccc2O1
InChIInChI=1S/C15H18N2O2S/c1-17-9-8-16-15(17)7-6-11(18)13-10-20-14-5-3-2-4-12(14)19-13/h2-5,8-9,11,13,18H,6-7,10H2,1H3
InChIKeyLOQVRRLLDSJONQ-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.27
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol (PubChem CID 106600974) 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)-3-(1-methylimidazol-2-yl)propan-1-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
PubChem CID106600974
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
SMILESCn1ccnc1CCC(O)C1CSc2ccccc2O1
InChIInChI=1S/C15H18N2O2S/c1-17-9-8-16-15(17)7-6-11(18)13-10-20-14-5-3-2-4-12(14)19-13/h2-5,8-9,11,13,18H,6-7,10H2,1H3
InChIKeyLOQVRRLLDSJONQ-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1-benzofuran-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529846
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-ethylimidazol-2-yl)ethanol
CID 106601006
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone
CID 106600735
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methylhexan-1-ol
CID 106600918
3-(1-methylimidazol-2-yl)-1-(oxan-2-yl)propan-1-ol
CID 115838015
3-(1-methylimidazol-2-yl)-1-(4-methylmorpholin-2-yl)propan-1-ol
CID 114529802
[1-(2,3-dihydro-1-benzothiophen-3-yl)-3-(1-methylimidazol-2-yl)propyl]hydrazine
CID 105340338
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 106602195
1-(6-bicyclo[3.1.0]hexanyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 115837979
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-thiophen-3-ylethanol
CID 106600901
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529815
2-(2,3-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanol
CID 106601112

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol (CID 106600974) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol is Cn1ccnc1CCC(O)C1CSc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol?
The InChIKey is LOQVRRLLDSJONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-17-9-8-16-15(17)7-6-11(18)13-10-20-14-5-3-2-4-12(14)19-13/h2-5,8-9,11,13,18H,6-7,10H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol has a molecular weight of 290.39 g/mol, XLogP of 2.27, 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)-3-(1-methylimidazol-2-yl)propan-1-ol is sourced from PubChem (CID 106600974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).