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

C14H12O3S — CID 11161281

IUPAC2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILESOc1ccc(C2CSc3cc(O)ccc3O2)cc1
InChIInChI=1S/C14H12O3S/c15-10-3-1-9(2-4-10)13-8-18-14-7-11(16)5-6-12(14)17-13/h1-7,13,15-16H,8H2
InChIKeyMDHLORYEYMIOHG-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.32
Rot. Bonds1

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

2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol (PubChem CID 11161281) 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-6-ol.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
PubChem CID11161281
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILESOc1ccc(C2CSc3cc(O)ccc3O2)cc1
InChIInChI=1S/C14H12O3S/c15-10-3-1-9(2-4-10)13-8-18-14-7-11(16)5-6-12(14)17-13/h1-7,13,15-16H,8H2
InChIKeyMDHLORYEYMIOHG-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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Related Compounds

2,3-Dihydro-6-phenylthio-5-benzofuranol
CID 14484914
2,3-Dihydro-6-phenylmethylthio-5-benzofuranol
CID 14484915
2,3-Dihydro 6 (2 phenylethyl)thio-5-benzofuranol
CID 14484916
6-(3-Phenylpropylsulfanyl)-2,3-dihydro-1-benzofuran-5-ol
CID 14484917
2-(3-Hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 3073724
(2S,3R)-2-[4-(2-Dimethylamino-ethoxy)-phenyl]-3-(3-hydroxy-phenyl)-2,3-dihydro-benzo[1,4]oxathiin-6-ol
CID 44325613
(2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-(3-pyrrolidin-1-yl-propoxy)-phenyl]-2,3-dihydro-benzo[1,4]oxathiin-6-ol
CID 44391879
2-(4-Methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine-5,7-diol
CID 10517608
2-(4-Hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-7-ol
CID 11299942
1,4-Benzoxathiin-7-ol, 2,3-dihydro-2-(4-methoxyphenyl)-
CID 11460016
4-(7-Methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)phenol
CID 24863523
4-(6-Hydroxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol
CID 90677221

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
The IUPAC name of 2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol (CID 11161281) is 2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol.
What is the SMILES notation for 2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
The canonical SMILES for 2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol is Oc1ccc(C2CSc3cc(O)ccc3O2)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
The InChIKey is MDHLORYEYMIOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c15-10-3-1-9(2-4-10)13-8-18-14-7-11(16)5-6-12(14)17-13/h1-7,13,15-16H,8H2.
What are the key properties of 2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-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-6-ol is sourced from PubChem (CID 11161281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).