4-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol

C15H14O4S — CID 90677223

IUPAC4-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol
SMILESCOc1ccc2c(c1)SCC(c1ccc(O)c(O)c1)O2
InChIInChI=1S/C15H14O4S/c1-18-10-3-5-13-15(7-10)20-8-14(19-13)9-2-4-11(16)12(17)6-9/h2-7,14,16-17H,8H2,1H3
InChIKeyIOQSBADQEMGURY-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.33
Rot. Bonds2

About 4-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol

4-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol (PubChem CID 90677223) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol
PubChem CID90677223
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name4-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol
SMILESCOc1ccc2c(c1)SCC(c1ccc(O)c(O)c1)O2
InChIInChI=1S/C15H14O4S/c1-18-10-3-5-13-15(7-10)20-8-14(19-13)9-2-4-11(16)12(17)6-9/h2-7,14,16-17H,8H2,1H3
InChIKeyIOQSBADQEMGURY-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

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-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol (CID 90677223) is 4-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol is COc1ccc2c(c1)SCC(c1ccc(O)c(O)c1)O2.
What is the InChIKey of 4-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol?
The InChIKey is IOQSBADQEMGURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-18-10-3-5-13-15(7-10)20-8-14(19-13)9-2-4-11(16)12(17)6-9/h2-7,14,16-17H,8H2,1H3.
What are the key properties of 4-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol?
4-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-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 4-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol is sourced from PubChem (CID 90677223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).