2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-7-ol

C14H12O3S — CID 11299942

IUPAC2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-7-ol
SMILESOc1ccc(C2CSc3ccc(O)cc3O2)cc1
InChIInChI=1S/C14H12O3S/c15-10-3-1-9(2-4-10)13-8-18-14-6-5-11(16)7-12(14)17-13/h1-7,13,15-16H,8H2
InChIKeySRUWVFJCXWLRBX-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.32
Rot. Bonds1

About 2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-7-ol

2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-7-ol (PubChem CID 11299942) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-7-ol.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-7-ol
PubChem CID11299942
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-7-ol
SMILESOc1ccc(C2CSc3ccc(O)cc3O2)cc1
InChIInChI=1S/C14H12O3S/c15-10-3-1-9(2-4-10)13-8-18-14-6-5-11(16)7-12(14)17-13/h1-7,13,15-16H,8H2
InChIKeySRUWVFJCXWLRBX-UHFFFAOYSA-N
XLogP3.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-7-ol?
The IUPAC name of 2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-7-ol (CID 11299942) is 2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-7-ol.
What is the SMILES notation for 2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-7-ol?
The canonical SMILES for 2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-7-ol is Oc1ccc(C2CSc3ccc(O)cc3O2)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-7-ol?
The InChIKey is SRUWVFJCXWLRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c15-10-3-1-9(2-4-10)13-8-18-14-6-5-11(16)7-12(14)17-13/h1-7,13,15-16H,8H2.
What are the key properties of 2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-7-ol?
2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-7-ol has a molecular weight of 260.31 g/mol, XLogP of 3.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-7-ol is sourced from PubChem (CID 11299942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).