5-(3,5-dimethylphenyl)-6-phenyl-2,3-dihydro-1,4-oxathiine 4-oxide

C18H18O2S — CID 21439335

IUPAC5-(3,5-dimethylphenyl)-6-phenyl-2,3-dihydro-1,4-oxathiine 4-oxide
SMILESCc1cc(C)cc(C2=C(c3ccccc3)OCCS2=O)c1
InChIInChI=1S/C18H18O2S/c1-13-10-14(2)12-16(11-13)18-17(20-8-9-21(18)19)15-6-4-3-5-7-15/h3-7,10-12H,8-9H2,1-2H3
InChIKeyRXAGXTLXYIZAEI-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.91
Rot. Bonds2

About 5-(3,5-dimethylphenyl)-6-phenyl-2,3-dihydro-1,4-oxathiine 4-oxide

5-(3,5-dimethylphenyl)-6-phenyl-2,3-dihydro-1,4-oxathiine 4-oxide (PubChem CID 21439335) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 5-(3,5-dimethylphenyl)-6-phenyl-2,3-dihydro-1,4-oxathiine 4-oxide.

Molecular Properties

Compound Name5-(3,5-dimethylphenyl)-6-phenyl-2,3-dihydro-1,4-oxathiine 4-oxide
PubChem CID21439335
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name5-(3,5-dimethylphenyl)-6-phenyl-2,3-dihydro-1,4-oxathiine 4-oxide
SMILESCc1cc(C)cc(C2=C(c3ccccc3)OCCS2=O)c1
InChIInChI=1S/C18H18O2S/c1-13-10-14(2)12-16(11-13)18-17(20-8-9-21(18)19)15-6-4-3-5-7-15/h3-7,10-12H,8-9H2,1-2H3
InChIKeyRXAGXTLXYIZAEI-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenyl)-6-phenyl-2,3-dihydro-1,4-oxathiine 4-oxide?
The IUPAC name of 5-(3,5-dimethylphenyl)-6-phenyl-2,3-dihydro-1,4-oxathiine 4-oxide (CID 21439335) is 5-(3,5-dimethylphenyl)-6-phenyl-2,3-dihydro-1,4-oxathiine 4-oxide.
What is the SMILES notation for 5-(3,5-dimethylphenyl)-6-phenyl-2,3-dihydro-1,4-oxathiine 4-oxide?
The canonical SMILES for 5-(3,5-dimethylphenyl)-6-phenyl-2,3-dihydro-1,4-oxathiine 4-oxide is Cc1cc(C)cc(C2=C(c3ccccc3)OCCS2=O)c1.
What is the InChIKey of 5-(3,5-dimethylphenyl)-6-phenyl-2,3-dihydro-1,4-oxathiine 4-oxide?
The InChIKey is RXAGXTLXYIZAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-13-10-14(2)12-16(11-13)18-17(20-8-9-21(18)19)15-6-4-3-5-7-15/h3-7,10-12H,8-9H2,1-2H3.
What are the key properties of 5-(3,5-dimethylphenyl)-6-phenyl-2,3-dihydro-1,4-oxathiine 4-oxide?
5-(3,5-dimethylphenyl)-6-phenyl-2,3-dihydro-1,4-oxathiine 4-oxide has a molecular weight of 298.41 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenyl)-6-phenyl-2,3-dihydro-1,4-oxathiine 4-oxide is sourced from PubChem (CID 21439335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).