4-[(5-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide

C13H12N2O3S — CID 14696418

IUPAC4-[(5-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide
SMILESCOc1cccc2cc(CC3=NS(=O)ON3)ccc12
InChIInChI=1S/C13H12N2O3S/c1-17-12-4-2-3-10-7-9(5-6-11(10)12)8-13-14-18-19(16)15-13/h2-7H,8H2,1H3,(H,14,15)
InChIKeyJZPJYDWHGPKXGT-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.90
Rot. Bonds3

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

4-[(5-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide (PubChem CID 14696418) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 4-[(5-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide.

Molecular Properties

Compound Name4-[(5-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide
PubChem CID14696418
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name4-[(5-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide
SMILESCOc1cccc2cc(CC3=NS(=O)ON3)ccc12
InChIInChI=1S/C13H12N2O3S/c1-17-12-4-2-3-10-7-9(5-6-11(10)12)8-13-14-18-19(16)15-13/h2-7H,8H2,1H3,(H,14,15)
InChIKeyJZPJYDWHGPKXGT-UHFFFAOYSA-N
XLogP1.90
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide?
The IUPAC name of 4-[(5-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide (CID 14696418) is 4-[(5-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide.
What is the SMILES notation for 4-[(5-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide?
The canonical SMILES for 4-[(5-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide is COc1cccc2cc(CC3=NS(=O)ON3)ccc12.
What is the InChIKey of 4-[(5-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide?
The InChIKey is JZPJYDWHGPKXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-17-12-4-2-3-10-7-9(5-6-11(10)12)8-13-14-18-19(16)15-13/h2-7H,8H2,1H3,(H,14,15).
What are the key properties of 4-[(5-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide?
4-[(5-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide has a molecular weight of 276.32 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide is sourced from PubChem (CID 14696418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).