4,4-diphenyl-3,1-benzoxathiin-2-one

C20H14O2S — CID 11652640

IUPAC4,4-diphenyl-3,1-benzoxathiin-2-one
SMILESO=C1OC(c2ccccc2)(c2ccccc2)c2ccccc2S1
InChIInChI=1S/C20H14O2S/c21-19-22-20(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-18(17)23-19/h1-14H
InChIKeySKFQGVXZLDOVOC-UHFFFAOYSA-N
MW318.40 g/mol
LogP5.22
Rot. Bonds2

About 4,4-diphenyl-3,1-benzoxathiin-2-one

4,4-diphenyl-3,1-benzoxathiin-2-one (PubChem CID 11652640) has the molecular formula C20H14O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4,4-diphenyl-3,1-benzoxathiin-2-one.

Molecular Properties

Compound Name4,4-diphenyl-3,1-benzoxathiin-2-one
PubChem CID11652640
Molecular FormulaC20H14O2S
Molecular Weight318.40 g/mol
Exact Mass318.07
IUPAC Name4,4-diphenyl-3,1-benzoxathiin-2-one
SMILESO=C1OC(c2ccccc2)(c2ccccc2)c2ccccc2S1
InChIInChI=1S/C20H14O2S/c21-19-22-20(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-18(17)23-19/h1-14H
InChIKeySKFQGVXZLDOVOC-UHFFFAOYSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.40
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-diphenyl-3,1-benzoxathiin-2-one?
The IUPAC name of 4,4-diphenyl-3,1-benzoxathiin-2-one (CID 11652640) is 4,4-diphenyl-3,1-benzoxathiin-2-one.
What is the SMILES notation for 4,4-diphenyl-3,1-benzoxathiin-2-one?
The canonical SMILES for 4,4-diphenyl-3,1-benzoxathiin-2-one is O=C1OC(c2ccccc2)(c2ccccc2)c2ccccc2S1.
What is the InChIKey of 4,4-diphenyl-3,1-benzoxathiin-2-one?
The InChIKey is SKFQGVXZLDOVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O2S/c21-19-22-20(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-18(17)23-19/h1-14H.
What are the key properties of 4,4-diphenyl-3,1-benzoxathiin-2-one?
4,4-diphenyl-3,1-benzoxathiin-2-one has a molecular weight of 318.40 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diphenyl-3,1-benzoxathiin-2-one is sourced from PubChem (CID 11652640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).