4,4-diphenyl-3H-oxathiine

C16H14OS — CID 18995298

IUPAC4,4-diphenyl-3H-oxathiine
SMILESC1=CC(c2ccccc2)(c2ccccc2)CSO1
InChIInChI=1S/C16H14OS/c1-3-7-14(8-4-1)16(11-12-17-18-13-16)15-9-5-2-6-10-15/h1-12H,13H2
InChIKeyWXBQGPSFOHTLMG-UHFFFAOYSA-N
MW254.35 g/mol
LogP4.16
Rot. Bonds2

About 4,4-diphenyl-3H-oxathiine

4,4-diphenyl-3H-oxathiine (PubChem CID 18995298) has the molecular formula C16H14OS and a molecular weight of 254.35 g/mol. Its IUPAC name is 4,4-diphenyl-3H-oxathiine.

Molecular Properties

Compound Name4,4-diphenyl-3H-oxathiine
PubChem CID18995298
Molecular FormulaC16H14OS
Molecular Weight254.35 g/mol
Exact Mass254.08
IUPAC Name4,4-diphenyl-3H-oxathiine
SMILESC1=CC(c2ccccc2)(c2ccccc2)CSO1
InChIInChI=1S/C16H14OS/c1-3-7-14(8-4-1)16(11-12-17-18-13-16)15-9-5-2-6-10-15/h1-12H,13H2
InChIKeyWXBQGPSFOHTLMG-UHFFFAOYSA-N
XLogP4.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-diphenyl-3H-oxathiine?
The IUPAC name of 4,4-diphenyl-3H-oxathiine (CID 18995298) is 4,4-diphenyl-3H-oxathiine.
What is the SMILES notation for 4,4-diphenyl-3H-oxathiine?
The canonical SMILES for 4,4-diphenyl-3H-oxathiine is C1=CC(c2ccccc2)(c2ccccc2)CSO1.
What is the InChIKey of 4,4-diphenyl-3H-oxathiine?
The InChIKey is WXBQGPSFOHTLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14OS/c1-3-7-14(8-4-1)16(11-12-17-18-13-16)15-9-5-2-6-10-15/h1-12H,13H2.
What are the key properties of 4,4-diphenyl-3H-oxathiine?
4,4-diphenyl-3H-oxathiine has a molecular weight of 254.35 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diphenyl-3H-oxathiine is sourced from PubChem (CID 18995298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).