4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine

C19H21IN4O4S — CID 157050390

IUPAC4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine
SMILESCOc1cc(I)c(OC)nn1.COc1cc(SCc2ccccc2)c(OC)nn1
InChIInChI=1S/C13H14N2O2S.C6H7IN2O2/c1-16-12-8-11(13(17-2)15-14-12)18-9-10-6-4-3-5-7-10;1-10-5-3-4(7)6(11-2)9-8-5/h3-8H,9H2,1-2H3;3H,1-2H3
InChIKeyAADASYDVMPCDBU-UHFFFAOYSA-N
MW528.37 g/mol
LogP3.88
Rot. Bonds7

About 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine

4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine (PubChem CID 157050390) has the molecular formula C19H21IN4O4S and a molecular weight of 528.37 g/mol. Its IUPAC name is 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine.

Molecular Properties

Compound Name4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine
PubChem CID157050390
Molecular FormulaC19H21IN4O4S
Molecular Weight528.37 g/mol
Exact Mass528.03
IUPAC Name4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine
SMILESCOc1cc(I)c(OC)nn1.COc1cc(SCc2ccccc2)c(OC)nn1
InChIInChI=1S/C13H14N2O2S.C6H7IN2O2/c1-16-12-8-11(13(17-2)15-14-12)18-9-10-6-4-3-5-7-10;1-10-5-3-4(7)6(11-2)9-8-5/h3-8H,9H2,1-2H3;3H,1-2H3
InChIKeyAADASYDVMPCDBU-UHFFFAOYSA-N
XLogP3.88
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine?
The IUPAC name of 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine (CID 157050390) is 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine.
What is the SMILES notation for 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine?
The canonical SMILES for 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine is COc1cc(I)c(OC)nn1.COc1cc(SCc2ccccc2)c(OC)nn1.
What is the InChIKey of 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine?
The InChIKey is AADASYDVMPCDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S.C6H7IN2O2/c1-16-12-8-11(13(17-2)15-14-12)18-9-10-6-4-3-5-7-10;1-10-5-3-4(7)6(11-2)9-8-5/h3-8H,9H2,1-2H3;3H,1-2H3.
What are the key properties of 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine?
4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine has a molecular weight of 528.37 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine is sourced from PubChem (CID 157050390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).