6-tert-butylsulfinyl-4-iodo-3-methoxypyridazine

C9H13IN2O2S — CID 10807041

IUPAC6-tert-butylsulfinyl-4-iodo-3-methoxypyridazine
SMILESCOc1nnc(S(=O)C(C)(C)C)cc1I
InChIInChI=1S/C9H13IN2O2S/c1-9(2,3)15(13)7-5-6(10)8(14-4)12-11-7/h5H,1-4H3
InChIKeyUUYPKXOWTKNMHT-UHFFFAOYSA-N
MW340.19 g/mol
LogP2.00
Rot. Bonds2

About 6-tert-butylsulfinyl-4-iodo-3-methoxypyridazine

6-tert-butylsulfinyl-4-iodo-3-methoxypyridazine (PubChem CID 10807041) has the molecular formula C9H13IN2O2S and a molecular weight of 340.19 g/mol. Its IUPAC name is 6-tert-butylsulfinyl-4-iodo-3-methoxypyridazine.

Molecular Properties

Compound Name6-tert-butylsulfinyl-4-iodo-3-methoxypyridazine
PubChem CID10807041
Molecular FormulaC9H13IN2O2S
Molecular Weight340.19 g/mol
Exact Mass339.97
IUPAC Name6-tert-butylsulfinyl-4-iodo-3-methoxypyridazine
SMILESCOc1nnc(S(=O)C(C)(C)C)cc1I
InChIInChI=1S/C9H13IN2O2S/c1-9(2,3)15(13)7-5-6(10)8(14-4)12-11-7/h5H,1-4H3
InChIKeyUUYPKXOWTKNMHT-UHFFFAOYSA-N
XLogP2.00
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butylsulfinyl-4-iodo-3-methoxypyridazine?
The IUPAC name of 6-tert-butylsulfinyl-4-iodo-3-methoxypyridazine (CID 10807041) is 6-tert-butylsulfinyl-4-iodo-3-methoxypyridazine.
What is the SMILES notation for 6-tert-butylsulfinyl-4-iodo-3-methoxypyridazine?
The canonical SMILES for 6-tert-butylsulfinyl-4-iodo-3-methoxypyridazine is COc1nnc(S(=O)C(C)(C)C)cc1I.
What is the InChIKey of 6-tert-butylsulfinyl-4-iodo-3-methoxypyridazine?
The InChIKey is UUYPKXOWTKNMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O2S/c1-9(2,3)15(13)7-5-6(10)8(14-4)12-11-7/h5H,1-4H3.
What are the key properties of 6-tert-butylsulfinyl-4-iodo-3-methoxypyridazine?
6-tert-butylsulfinyl-4-iodo-3-methoxypyridazine has a molecular weight of 340.19 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfinyl-4-iodo-3-methoxypyridazine is sourced from PubChem (CID 10807041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).