2-(4-methoxyphenyl)-3,1-benzoxathiin-4-one

C15H12O3S — CID 2920736

IUPAC2-(4-methoxyphenyl)-3,1-benzoxathiin-4-one
SMILESCOc1ccc(C2OC(=O)c3ccccc3S2)cc1
InChIInChI=1S/C15H12O3S/c1-17-11-8-6-10(7-9-11)15-18-14(16)12-4-2-3-5-13(12)19-15/h2-9,15H,1H3
InChIKeyLDNYSHVCLQQWTK-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.66
Rot. Bonds2

About 2-(4-methoxyphenyl)-3,1-benzoxathiin-4-one

2-(4-methoxyphenyl)-3,1-benzoxathiin-4-one (PubChem CID 2920736) has the molecular formula C15H12O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3,1-benzoxathiin-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3,1-benzoxathiin-4-one
PubChem CID2920736
Molecular FormulaC15H12O3S
Molecular Weight272.33 g/mol
Exact Mass272.05
IUPAC Name2-(4-methoxyphenyl)-3,1-benzoxathiin-4-one
SMILESCOc1ccc(C2OC(=O)c3ccccc3S2)cc1
InChIInChI=1S/C15H12O3S/c1-17-11-8-6-10(7-9-11)15-18-14(16)12-4-2-3-5-13(12)19-15/h2-9,15H,1H3
InChIKeyLDNYSHVCLQQWTK-UHFFFAOYSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3,1-benzoxathiin-4-one?
The IUPAC name of 2-(4-methoxyphenyl)-3,1-benzoxathiin-4-one (CID 2920736) is 2-(4-methoxyphenyl)-3,1-benzoxathiin-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-3,1-benzoxathiin-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)-3,1-benzoxathiin-4-one is COc1ccc(C2OC(=O)c3ccccc3S2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3,1-benzoxathiin-4-one?
The InChIKey is LDNYSHVCLQQWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S/c1-17-11-8-6-10(7-9-11)15-18-14(16)12-4-2-3-5-13(12)19-15/h2-9,15H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-3,1-benzoxathiin-4-one?
2-(4-methoxyphenyl)-3,1-benzoxathiin-4-one has a molecular weight of 272.33 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3,1-benzoxathiin-4-one is sourced from PubChem (CID 2920736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).