5-hydroxy-7-(4-methylphenyl)-1,3-benzoxathiol-2-one

C14H10O3S — CID 727743

IUPAC5-hydroxy-7-(4-methylphenyl)-1,3-benzoxathiol-2-one
SMILESCc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1
InChIInChI=1S/C14H10O3S/c1-8-2-4-9(5-3-8)11-6-10(15)7-12-13(11)17-14(16)18-12/h2-7,15H,1H3
InChIKeyRUCVHWRDFXVMMU-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.54
Rot. Bonds1

About 5-hydroxy-7-(4-methylphenyl)-1,3-benzoxathiol-2-one

5-hydroxy-7-(4-methylphenyl)-1,3-benzoxathiol-2-one (PubChem CID 727743) has the molecular formula C14H10O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 5-hydroxy-7-(4-methylphenyl)-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name5-hydroxy-7-(4-methylphenyl)-1,3-benzoxathiol-2-one
PubChem CID727743
Molecular FormulaC14H10O3S
Molecular Weight258.30 g/mol
Exact Mass258.04
IUPAC Name5-hydroxy-7-(4-methylphenyl)-1,3-benzoxathiol-2-one
SMILESCc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1
InChIInChI=1S/C14H10O3S/c1-8-2-4-9(5-3-8)11-6-10(15)7-12-13(11)17-14(16)18-12/h2-7,15H,1H3
InChIKeyRUCVHWRDFXVMMU-UHFFFAOYSA-N
XLogP3.54
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-(4-methylphenyl)-1,3-benzoxathiol-2-one?
The IUPAC name of 5-hydroxy-7-(4-methylphenyl)-1,3-benzoxathiol-2-one (CID 727743) is 5-hydroxy-7-(4-methylphenyl)-1,3-benzoxathiol-2-one.
What is the SMILES notation for 5-hydroxy-7-(4-methylphenyl)-1,3-benzoxathiol-2-one?
The canonical SMILES for 5-hydroxy-7-(4-methylphenyl)-1,3-benzoxathiol-2-one is Cc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1.
What is the InChIKey of 5-hydroxy-7-(4-methylphenyl)-1,3-benzoxathiol-2-one?
The InChIKey is RUCVHWRDFXVMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3S/c1-8-2-4-9(5-3-8)11-6-10(15)7-12-13(11)17-14(16)18-12/h2-7,15H,1H3.
What are the key properties of 5-hydroxy-7-(4-methylphenyl)-1,3-benzoxathiol-2-one?
5-hydroxy-7-(4-methylphenyl)-1,3-benzoxathiol-2-one has a molecular weight of 258.30 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-(4-methylphenyl)-1,3-benzoxathiol-2-one is sourced from PubChem (CID 727743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).