2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol

C15H14O3S — CID 11300304

IUPAC2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILESCOc1ccc(C2CSc3cc(O)ccc3O2)cc1
InChIInChI=1S/C15H14O3S/c1-17-12-5-2-10(3-6-12)14-9-19-15-8-11(16)4-7-13(15)18-14/h2-8,14,16H,9H2,1H3
InChIKeyKZRGNJIQINIJRQ-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.63
Rot. Bonds2

About 2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol

2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol (PubChem CID 11300304) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
PubChem CID11300304
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILESCOc1ccc(C2CSc3cc(O)ccc3O2)cc1
InChIInChI=1S/C15H14O3S/c1-17-12-5-2-10(3-6-12)14-9-19-15-8-11(16)4-7-13(15)18-14/h2-8,14,16H,9H2,1H3
InChIKeyKZRGNJIQINIJRQ-UHFFFAOYSA-N
XLogP3.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
The IUPAC name of 2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol (CID 11300304) is 2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol.
What is the SMILES notation for 2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
The canonical SMILES for 2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol is COc1ccc(C2CSc3cc(O)ccc3O2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
The InChIKey is KZRGNJIQINIJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-17-12-5-2-10(3-6-12)14-9-19-15-8-11(16)4-7-13(15)18-14/h2-8,14,16H,9H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol has a molecular weight of 274.34 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol is sourced from PubChem (CID 11300304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).