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

C13H11ClN2O3S — CID 14696396

IUPAC4-[(4-chloro-1-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide
SMILESCOc1c(CC2=NS(=O)ON2)cc(Cl)c2ccccc12
InChIInChI=1S/C13H11ClN2O3S/c1-18-13-8(7-12-15-19-20(17)16-12)6-11(14)9-4-2-3-5-10(9)13/h2-6H,7H2,1H3,(H,15,16)
InChIKeyZHRKNKOPKDYXFF-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.56
Rot. Bonds3

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

4-[(4-chloro-1-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide (PubChem CID 14696396) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is 4-[(4-chloro-1-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide.

Molecular Properties

Compound Name4-[(4-chloro-1-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide
PubChem CID14696396
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Name4-[(4-chloro-1-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide
SMILESCOc1c(CC2=NS(=O)ON2)cc(Cl)c2ccccc12
InChIInChI=1S/C13H11ClN2O3S/c1-18-13-8(7-12-15-19-20(17)16-12)6-11(14)9-4-2-3-5-10(9)13/h2-6H,7H2,1H3,(H,15,16)
InChIKeyZHRKNKOPKDYXFF-UHFFFAOYSA-N
XLogP2.56
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide?
The IUPAC name of 4-[(4-chloro-1-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide (CID 14696396) is 4-[(4-chloro-1-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide.
What is the SMILES notation for 4-[(4-chloro-1-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide?
The canonical SMILES for 4-[(4-chloro-1-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide is COc1c(CC2=NS(=O)ON2)cc(Cl)c2ccccc12.
What is the InChIKey of 4-[(4-chloro-1-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide?
The InChIKey is ZHRKNKOPKDYXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-18-13-8(7-12-15-19-20(17)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-chloro-1-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide?
4-[(4-chloro-1-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide has a molecular weight of 310.76 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1-methoxynaphthalen-2-yl)methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide is sourced from PubChem (CID 14696396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).