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

C14H12O4S — CID 90677221

IUPAC4-(6-hydroxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol
SMILESOc1ccc2c(c1)SCC(c1ccc(O)c(O)c1)O2
InChIInChI=1S/C14H12O4S/c15-9-2-4-12-14(6-9)19-7-13(18-12)8-1-3-10(16)11(17)5-8/h1-6,13,15-17H,7H2
InChIKeyGALVITWPPNSLNC-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.03
Rot. Bonds1

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

4-(6-hydroxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol (PubChem CID 90677221) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is 4-(6-hydroxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(6-hydroxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol
PubChem CID90677221
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name4-(6-hydroxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol
SMILESOc1ccc2c(c1)SCC(c1ccc(O)c(O)c1)O2
InChIInChI=1S/C14H12O4S/c15-9-2-4-12-14(6-9)19-7-13(18-12)8-1-3-10(16)11(17)5-8/h1-6,13,15-17H,7H2
InChIKeyGALVITWPPNSLNC-UHFFFAOYSA-N
XLogP3.03
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(6-hydroxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(6-hydroxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol (CID 90677221) is 4-(6-hydroxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(6-hydroxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(6-hydroxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol is Oc1ccc2c(c1)SCC(c1ccc(O)c(O)c1)O2.
What is the InChIKey of 4-(6-hydroxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol?
The InChIKey is GALVITWPPNSLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c15-9-2-4-12-14(6-9)19-7-13(18-12)8-1-3-10(16)11(17)5-8/h1-6,13,15-17H,7H2.
What are the key properties of 4-(6-hydroxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol?
4-(6-hydroxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol has a molecular weight of 276.31 g/mol, XLogP of 3.03, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol is sourced from PubChem (CID 90677221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).