2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine-5,7-diol

C15H14O4S — CID 10517608

IUPAC2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine-5,7-diol
SMILESCOc1ccc(C2CSc3c(O)cc(O)cc3O2)cc1
InChIInChI=1S/C15H14O4S/c1-18-11-4-2-9(3-5-11)14-8-20-15-12(17)6-10(16)7-13(15)19-14/h2-7,14,16-17H,8H2,1H3
InChIKeyLAQWKGAAGZVOPG-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.33
Rot. Bonds2

About 2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine-5,7-diol

2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine-5,7-diol (PubChem CID 10517608) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine-5,7-diol.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine-5,7-diol
PubChem CID10517608
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine-5,7-diol
SMILESCOc1ccc(C2CSc3c(O)cc(O)cc3O2)cc1
InChIInChI=1S/C15H14O4S/c1-18-11-4-2-9(3-5-11)14-8-20-15-12(17)6-10(16)7-13(15)19-14/h2-7,14,16-17H,8H2,1H3
InChIKeyLAQWKGAAGZVOPG-UHFFFAOYSA-N
XLogP3.33
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine-5,7-diol?
The IUPAC name of 2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine-5,7-diol (CID 10517608) is 2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine-5,7-diol.
What is the SMILES notation for 2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine-5,7-diol?
The canonical SMILES for 2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine-5,7-diol is COc1ccc(C2CSc3c(O)cc(O)cc3O2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine-5,7-diol?
The InChIKey is LAQWKGAAGZVOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-18-11-4-2-9(3-5-11)14-8-20-15-12(17)6-10(16)7-13(15)19-14/h2-7,14,16-17H,8H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine-5,7-diol?
2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine-5,7-diol has a molecular weight of 290.34 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine-5,7-diol is sourced from PubChem (CID 10517608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).