3-tert-butylsulfanylpyridazine

C8H12N2S — CID 20720715

IUPAC3-tert-butylsulfanylpyridazine
SMILESCC(C)(C)Sc1cccnn1
InChIInChI=1S/C8H12N2S/c1-8(2,3)11-7-5-4-6-9-10-7/h4-6H,1-3H3
InChIKeyCRGKDGZYOJMFIM-UHFFFAOYSA-N
MW168.27 g/mol
LogP2.37
Rot. Bonds1

About 3-tert-butylsulfanylpyridazine

3-tert-butylsulfanylpyridazine (PubChem CID 20720715) has the molecular formula C8H12N2S and a molecular weight of 168.27 g/mol. Its IUPAC name is 3-tert-butylsulfanylpyridazine.

Molecular Properties

Compound Name3-tert-butylsulfanylpyridazine
PubChem CID20720715
Molecular FormulaC8H12N2S
Molecular Weight168.27 g/mol
Exact Mass168.07
IUPAC Name3-tert-butylsulfanylpyridazine
SMILESCC(C)(C)Sc1cccnn1
InChIInChI=1S/C8H12N2S/c1-8(2,3)11-7-5-4-6-9-10-7/h4-6H,1-3H3
InChIKeyCRGKDGZYOJMFIM-UHFFFAOYSA-N
XLogP2.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanylpyridazine?
The IUPAC name of 3-tert-butylsulfanylpyridazine (CID 20720715) is 3-tert-butylsulfanylpyridazine.
What is the SMILES notation for 3-tert-butylsulfanylpyridazine?
The canonical SMILES for 3-tert-butylsulfanylpyridazine is CC(C)(C)Sc1cccnn1.
What is the InChIKey of 3-tert-butylsulfanylpyridazine?
The InChIKey is CRGKDGZYOJMFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-8(2,3)11-7-5-4-6-9-10-7/h4-6H,1-3H3.
What are the key properties of 3-tert-butylsulfanylpyridazine?
3-tert-butylsulfanylpyridazine has a molecular weight of 168.27 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanylpyridazine is sourced from PubChem (CID 20720715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).