4-(5,7-dimethoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol

C16H16O5S — CID 11267174

IUPAC4-(5,7-dimethoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol
SMILESCOc1cc(OC)c2c(c1)OC(c1ccc(O)c(O)c1)CS2
InChIInChI=1S/C16H16O5S/c1-19-10-6-13(20-2)16-14(7-10)21-15(8-22-16)9-3-4-11(17)12(18)5-9/h3-7,15,17-18H,8H2,1-2H3
InChIKeyXYPFLFRBRGMQGR-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.34
Rot. Bonds3

About 4-(5,7-dimethoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol

4-(5,7-dimethoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol (PubChem CID 11267174) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-(5,7-dimethoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(5,7-dimethoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol
PubChem CID11267174
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name4-(5,7-dimethoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol
SMILESCOc1cc(OC)c2c(c1)OC(c1ccc(O)c(O)c1)CS2
InChIInChI=1S/C16H16O5S/c1-19-10-6-13(20-2)16-14(7-10)21-15(8-22-16)9-3-4-11(17)12(18)5-9/h3-7,15,17-18H,8H2,1-2H3
InChIKeyXYPFLFRBRGMQGR-UHFFFAOYSA-N
XLogP3.34
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dimethoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(5,7-dimethoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol (CID 11267174) is 4-(5,7-dimethoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(5,7-dimethoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(5,7-dimethoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol is COc1cc(OC)c2c(c1)OC(c1ccc(O)c(O)c1)CS2.
What is the InChIKey of 4-(5,7-dimethoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol?
The InChIKey is XYPFLFRBRGMQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-19-10-6-13(20-2)16-14(7-10)21-15(8-22-16)9-3-4-11(17)12(18)5-9/h3-7,15,17-18H,8H2,1-2H3.
What are the key properties of 4-(5,7-dimethoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol?
4-(5,7-dimethoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol has a molecular weight of 320.37 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dimethoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol is sourced from PubChem (CID 11267174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).