2-phenoxyphenoxathiine

C18H12O2S — CID 86023759

IUPAC2-phenoxyphenoxathiine
SMILESc1ccc(Oc2ccc3c(c2)Sc2ccccc2O3)cc1
InChIInChI=1S/C18H12O2S/c1-2-6-13(7-3-1)19-14-10-11-16-18(12-14)21-17-9-5-4-8-15(17)20-16/h1-12H
InChIKeyWCQNKEIUMPTSLM-UHFFFAOYSA-N
MW292.36 g/mol
LogP5.74
Rot. Bonds2

About 2-phenoxyphenoxathiine

2-phenoxyphenoxathiine (PubChem CID 86023759) has the molecular formula C18H12O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-phenoxyphenoxathiine.

Molecular Properties

Compound Name2-phenoxyphenoxathiine
PubChem CID86023759
Molecular FormulaC18H12O2S
Molecular Weight292.36 g/mol
Exact Mass292.06
IUPAC Name2-phenoxyphenoxathiine
SMILESc1ccc(Oc2ccc3c(c2)Sc2ccccc2O3)cc1
InChIInChI=1S/C18H12O2S/c1-2-6-13(7-3-1)19-14-10-11-16-18(12-14)21-17-9-5-4-8-15(17)20-16/h1-12H
InChIKeyWCQNKEIUMPTSLM-UHFFFAOYSA-N
XLogP5.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.36
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxyphenoxathiine?
The IUPAC name of 2-phenoxyphenoxathiine (CID 86023759) is 2-phenoxyphenoxathiine.
What is the SMILES notation for 2-phenoxyphenoxathiine?
The canonical SMILES for 2-phenoxyphenoxathiine is c1ccc(Oc2ccc3c(c2)Sc2ccccc2O3)cc1.
What is the InChIKey of 2-phenoxyphenoxathiine?
The InChIKey is WCQNKEIUMPTSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O2S/c1-2-6-13(7-3-1)19-14-10-11-16-18(12-14)21-17-9-5-4-8-15(17)20-16/h1-12H.
What are the key properties of 2-phenoxyphenoxathiine?
2-phenoxyphenoxathiine has a molecular weight of 292.36 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyphenoxathiine is sourced from PubChem (CID 86023759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).