4-[[4-(2-phenylethoxy)phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide

C16H16N2O3S — CID 14677831

IUPAC4-[[4-(2-phenylethoxy)phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide
SMILESO=S1N=C(Cc2ccc(OCCc3ccccc3)cc2)NO1
InChIInChI=1S/C16H16N2O3S/c19-22-18-16(17-21-22)12-14-6-8-15(9-7-14)20-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,17,18)
InChIKeyZDCJUSDAYUFHBA-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.36
Rot. Bonds6

About 4-[[4-(2-phenylethoxy)phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide

4-[[4-(2-phenylethoxy)phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide (PubChem CID 14677831) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-[[4-(2-phenylethoxy)phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide.

Molecular Properties

Compound Name4-[[4-(2-phenylethoxy)phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide
PubChem CID14677831
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name4-[[4-(2-phenylethoxy)phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide
SMILESO=S1N=C(Cc2ccc(OCCc3ccccc3)cc2)NO1
InChIInChI=1S/C16H16N2O3S/c19-22-18-16(17-21-22)12-14-6-8-15(9-7-14)20-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,17,18)
InChIKeyZDCJUSDAYUFHBA-UHFFFAOYSA-N
XLogP2.36
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-phenylethoxy)phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide?
The IUPAC name of 4-[[4-(2-phenylethoxy)phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide (CID 14677831) is 4-[[4-(2-phenylethoxy)phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide.
What is the SMILES notation for 4-[[4-(2-phenylethoxy)phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide?
The canonical SMILES for 4-[[4-(2-phenylethoxy)phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide is O=S1N=C(Cc2ccc(OCCc3ccccc3)cc2)NO1.
What is the InChIKey of 4-[[4-(2-phenylethoxy)phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide?
The InChIKey is ZDCJUSDAYUFHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-22-18-16(17-21-22)12-14-6-8-15(9-7-14)20-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,17,18).
What are the key properties of 4-[[4-(2-phenylethoxy)phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide?
4-[[4-(2-phenylethoxy)phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide has a molecular weight of 316.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-phenylethoxy)phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide is sourced from PubChem (CID 14677831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).