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

C15H14O4S — CID 3073724

IUPAC2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILESCOc1ccc(C2CSc3cc(O)ccc3O2)cc1O
InChIInChI=1S/C15H14O4S/c1-18-12-4-2-9(6-11(12)17)14-8-20-15-7-10(16)3-5-13(15)19-14/h2-7,14,16-17H,8H2,1H3
InChIKeyJUHSFDMWJWDIMK-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.33
Rot. Bonds2

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

2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol (PubChem CID 3073724) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol.

Molecular Properties

Compound Name2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
PubChem CID3073724
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILESCOc1ccc(C2CSc3cc(O)ccc3O2)cc1O
InChIInChI=1S/C15H14O4S/c1-18-12-4-2-9(6-11(12)17)14-8-20-15-7-10(16)3-5-13(15)19-14/h2-7,14,16-17H,8H2,1H3
InChIKeyJUHSFDMWJWDIMK-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-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
The IUPAC name of 2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol (CID 3073724) is 2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol.
What is the SMILES notation for 2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
The canonical SMILES for 2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol is COc1ccc(C2CSc3cc(O)ccc3O2)cc1O.
What is the InChIKey of 2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
The InChIKey is JUHSFDMWJWDIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-18-12-4-2-9(6-11(12)17)14-8-20-15-7-10(16)3-5-13(15)19-14/h2-7,14,16-17H,8H2,1H3.
What are the key properties of 2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol 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-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol is sourced from PubChem (CID 3073724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).