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

C15H12O3S — CID 3655599

IUPAC7-(3,4-dimethylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one
SMILESCc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1C
InChIInChI=1S/C15H12O3S/c1-8-3-4-10(5-9(8)2)12-6-11(16)7-13-14(12)18-15(17)19-13/h3-7,16H,1-2H3
InChIKeyXDHMTRGJMDBJTH-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.84
Rot. Bonds1

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

7-(3,4-dimethylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one (PubChem CID 3655599) has the molecular formula C15H12O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 7-(3,4-dimethylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name7-(3,4-dimethylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one
PubChem CID3655599
Molecular FormulaC15H12O3S
Molecular Weight272.33 g/mol
Exact Mass272.05
IUPAC Name7-(3,4-dimethylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one
SMILESCc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1C
InChIInChI=1S/C15H12O3S/c1-8-3-4-10(5-9(8)2)12-6-11(16)7-13-14(12)18-15(17)19-13/h3-7,16H,1-2H3
InChIKeyXDHMTRGJMDBJTH-UHFFFAOYSA-N
XLogP3.84
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.84
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 7-(3,4-dimethylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
The IUPAC name of 7-(3,4-dimethylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one (CID 3655599) is 7-(3,4-dimethylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 7-(3,4-dimethylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 7-(3,4-dimethylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one is Cc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1C.
What is the InChIKey of 7-(3,4-dimethylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
The InChIKey is XDHMTRGJMDBJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S/c1-8-3-4-10(5-9(8)2)12-6-11(16)7-13-14(12)18-15(17)19-13/h3-7,16H,1-2H3.
What are the key properties of 7-(3,4-dimethylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
7-(3,4-dimethylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one has a molecular weight of 272.33 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 3655599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).