2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol

C17H18O3S — CID 106600903

IUPAC2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol
SMILESCCOc1ccc(C(O)C2CSc3ccccc3O2)cc1
InChIInChI=1S/C17H18O3S/c1-2-19-13-9-7-12(8-10-13)17(18)15-11-21-16-6-4-3-5-14(16)20-15/h3-10,15,17-18H,2,11H2,1H3
InChIKeyFKBFKKIZMGBDRG-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.67
Rot. Bonds4

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

2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol (PubChem CID 106600903) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol
PubChem CID106600903
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol
SMILESCCOc1ccc(C(O)C2CSc3ccccc3O2)cc1
InChIInChI=1S/C17H18O3S/c1-2-19-13-9-7-12(8-10-13)17(18)15-11-21-16-6-4-3-5-14(16)20-15/h3-10,15,17-18H,2,11H2,1H3
InChIKeyFKBFKKIZMGBDRG-UHFFFAOYSA-N
XLogP3.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzoxathiin-2-yl-(5-ethoxy-3-pyridinyl)methanol
CID 106601125
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine
CID 106601327
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
CID 106601197
(4-ethoxyphenyl)-(1,4-oxathian-2-yl)methanol
CID 79963801
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N,2-dimethylbutan-1-amine
CID 106601449
2-[bromo-(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63437355
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methylhexan-1-ol
CID 106600918
1-benzothiophen-7-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol
CID 106600969
(3-bromofuran-2-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol
CID 106601107
(4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol
CID 106601012
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-ethylimidazol-2-yl)ethanol
CID 106601006
3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(4-ethoxyphenyl)methanamine
CID 82527478

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol?
The IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol (CID 106600903) is 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol?
The canonical SMILES for 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol is CCOc1ccc(C(O)C2CSc3ccccc3O2)cc1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol?
The InChIKey is FKBFKKIZMGBDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-2-19-13-9-7-12(8-10-13)17(18)15-11-21-16-6-4-3-5-14(16)20-15/h3-10,15,17-18H,2,11H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol?
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol has a molecular weight of 302.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol is sourced from PubChem (CID 106600903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).