2-cyclohexa-1,3-dien-1-yl-3-(4-methylphenyl)-1,4-oxathiine 4-oxide

C17H16O2S — CID 70615451

IUPAC2-cyclohexa-1,3-dien-1-yl-3-(4-methylphenyl)-1,4-oxathiine 4-oxide
SMILESCc1ccc(C2=C(C3=CC=CCC3)OC=CS2=O)cc1
InChIInChI=1S/C17H16O2S/c1-13-7-9-15(10-8-13)17-16(19-11-12-20(17)18)14-5-3-2-4-6-14/h2-3,5,7-12H,4,6H2,1H3
InChIKeyPDUNZVMXVNCVLR-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.19
Rot. Bonds2

About 2-cyclohexa-1,3-dien-1-yl-3-(4-methylphenyl)-1,4-oxathiine 4-oxide

2-cyclohexa-1,3-dien-1-yl-3-(4-methylphenyl)-1,4-oxathiine 4-oxide (PubChem CID 70615451) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-3-(4-methylphenyl)-1,4-oxathiine 4-oxide.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-3-(4-methylphenyl)-1,4-oxathiine 4-oxide
PubChem CID70615451
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Name2-cyclohexa-1,3-dien-1-yl-3-(4-methylphenyl)-1,4-oxathiine 4-oxide
SMILESCc1ccc(C2=C(C3=CC=CCC3)OC=CS2=O)cc1
InChIInChI=1S/C17H16O2S/c1-13-7-9-15(10-8-13)17-16(19-11-12-20(17)18)14-5-3-2-4-6-14/h2-3,5,7-12H,4,6H2,1H3
InChIKeyPDUNZVMXVNCVLR-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-3-(4-methylphenyl)-1,4-oxathiine 4-oxide?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-3-(4-methylphenyl)-1,4-oxathiine 4-oxide (CID 70615451) is 2-cyclohexa-1,3-dien-1-yl-3-(4-methylphenyl)-1,4-oxathiine 4-oxide.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-3-(4-methylphenyl)-1,4-oxathiine 4-oxide?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-3-(4-methylphenyl)-1,4-oxathiine 4-oxide is Cc1ccc(C2=C(C3=CC=CCC3)OC=CS2=O)cc1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-3-(4-methylphenyl)-1,4-oxathiine 4-oxide?
The InChIKey is PDUNZVMXVNCVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S/c1-13-7-9-15(10-8-13)17-16(19-11-12-20(17)18)14-5-3-2-4-6-14/h2-3,5,7-12H,4,6H2,1H3.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-3-(4-methylphenyl)-1,4-oxathiine 4-oxide?
2-cyclohexa-1,3-dien-1-yl-3-(4-methylphenyl)-1,4-oxathiine 4-oxide has a molecular weight of 284.38 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-3-(4-methylphenyl)-1,4-oxathiine 4-oxide is sourced from PubChem (CID 70615451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).