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

C13H11BrN2O3S — CID 14696430

IUPAC4-[(3-bromo-4-methoxynaphthalen-1-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide
SMILESCOc1c(Br)cc(CC2=NS(=O)ON2)c2ccccc12
InChIInChI=1S/C13H11BrN2O3S/c1-18-13-10-5-3-2-4-9(10)8(6-11(13)14)7-12-15-19-20(17)16-12/h2-6H,7H2,1H3,(H,15,16)
InChIKeyPEDHJCWBEYKPPW-UHFFFAOYSA-N
MW355.21 g/mol
LogP2.67
Rot. Bonds3

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

4-[(3-bromo-4-methoxynaphthalen-1-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide (PubChem CID 14696430) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxynaphthalen-1-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxynaphthalen-1-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide
PubChem CID14696430
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC Name4-[(3-bromo-4-methoxynaphthalen-1-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide
SMILESCOc1c(Br)cc(CC2=NS(=O)ON2)c2ccccc12
InChIInChI=1S/C13H11BrN2O3S/c1-18-13-10-5-3-2-4-9(10)8(6-11(13)14)7-12-15-19-20(17)16-12/h2-6H,7H2,1H3,(H,15,16)
InChIKeyPEDHJCWBEYKPPW-UHFFFAOYSA-N
XLogP2.67
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxynaphthalen-1-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide?
The IUPAC name of 4-[(3-bromo-4-methoxynaphthalen-1-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide (CID 14696430) is 4-[(3-bromo-4-methoxynaphthalen-1-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide.
What is the SMILES notation for 4-[(3-bromo-4-methoxynaphthalen-1-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide?
The canonical SMILES for 4-[(3-bromo-4-methoxynaphthalen-1-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide is COc1c(Br)cc(CC2=NS(=O)ON2)c2ccccc12.
What is the InChIKey of 4-[(3-bromo-4-methoxynaphthalen-1-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide?
The InChIKey is PEDHJCWBEYKPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c1-18-13-10-5-3-2-4-9(10)8(6-11(13)14)7-12-15-19-20(17)16-12/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 4-[(3-bromo-4-methoxynaphthalen-1-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide?
4-[(3-bromo-4-methoxynaphthalen-1-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide has a molecular weight of 355.21 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxynaphthalen-1-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide is sourced from PubChem (CID 14696430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).