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

C13H11BrN2O2S — CID 57164650

IUPAC4-[(4-bromo-1-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole
SMILESCOc1c(CC2=NOSN2)cc(Br)c2ccccc12
InChIInChI=1S/C13H11BrN2O2S/c1-17-13-8(7-12-15-18-19-16-12)6-11(14)9-4-2-3-5-10(9)13/h2-6H,7H2,1H3,(H,15,16)
InChIKeyYQUGLPIUSXKAMJ-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.65
Rot. Bonds3

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

4-[(4-bromo-1-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole (PubChem CID 57164650) has the molecular formula C13H11BrN2O2S and a molecular weight of 339.21 g/mol. Its IUPAC name is 4-[(4-bromo-1-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole.

Molecular Properties

Compound Name4-[(4-bromo-1-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole
PubChem CID57164650
Molecular FormulaC13H11BrN2O2S
Molecular Weight339.21 g/mol
Exact Mass337.97
IUPAC Name4-[(4-bromo-1-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole
SMILESCOc1c(CC2=NOSN2)cc(Br)c2ccccc12
InChIInChI=1S/C13H11BrN2O2S/c1-17-13-8(7-12-15-18-19-16-12)6-11(14)9-4-2-3-5-10(9)13/h2-6H,7H2,1H3,(H,15,16)
InChIKeyYQUGLPIUSXKAMJ-UHFFFAOYSA-N
XLogP3.65
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole?
The IUPAC name of 4-[(4-bromo-1-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole (CID 57164650) is 4-[(4-bromo-1-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole.
What is the SMILES notation for 4-[(4-bromo-1-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole?
The canonical SMILES for 4-[(4-bromo-1-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole is COc1c(CC2=NOSN2)cc(Br)c2ccccc12.
What is the InChIKey of 4-[(4-bromo-1-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole?
The InChIKey is YQUGLPIUSXKAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2S/c1-17-13-8(7-12-15-18-19-16-12)6-11(14)9-4-2-3-5-10(9)13/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 4-[(4-bromo-1-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole?
4-[(4-bromo-1-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole has a molecular weight of 339.21 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole is sourced from PubChem (CID 57164650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).