methyl 4-(6-cyanopyridazin-3-yl)sulfanylbutanoate

C10H11N3O2S — CID 133419530

IUPACmethyl 4-(6-cyanopyridazin-3-yl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1ccc(C#N)nn1
InChIInChI=1S/C10H11N3O2S/c1-15-10(14)3-2-6-16-9-5-4-8(7-11)12-13-9/h4-5H,2-3,6H2,1H3
InChIKeyHRDGFGMKLAMVNA-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.39
Rot. Bonds5

About methyl 4-(6-cyanopyridazin-3-yl)sulfanylbutanoate

methyl 4-(6-cyanopyridazin-3-yl)sulfanylbutanoate (PubChem CID 133419530) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is methyl 4-(6-cyanopyridazin-3-yl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-(6-cyanopyridazin-3-yl)sulfanylbutanoate
PubChem CID133419530
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Namemethyl 4-(6-cyanopyridazin-3-yl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1ccc(C#N)nn1
InChIInChI=1S/C10H11N3O2S/c1-15-10(14)3-2-6-16-9-5-4-8(7-11)12-13-9/h4-5H,2-3,6H2,1H3
InChIKeyHRDGFGMKLAMVNA-UHFFFAOYSA-N
XLogP1.39
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate
CID 54377298
methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate
CID 82178721
methyl 4-(5-methylpyrimidin-2-yl)sulfanylbutanoate
CID 61382560
2-(6-cyanopyridazin-3-yl)sulfanyl-2-methylpropanoic acid
CID 130817085
methyl 2-(6-acetamidopyridazin-3-yl)sulfanylacetate
CID 42138889
methyl 4-(2-chlorophenyl)sulfanylbutanoate
CID 43378296
methyl 6-[(6-cyano-3-pyridinyl)sulfonylamino]hexanoate
CID 115602651
methyl 4-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate
CID 162671317
methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate
CID 13091621
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473
methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557948
methyl 5-thiocyanatopentanoate
CID 137495366

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-cyanopyridazin-3-yl)sulfanylbutanoate?
The IUPAC name of methyl 4-(6-cyanopyridazin-3-yl)sulfanylbutanoate (CID 133419530) is methyl 4-(6-cyanopyridazin-3-yl)sulfanylbutanoate.
What is the SMILES notation for methyl 4-(6-cyanopyridazin-3-yl)sulfanylbutanoate?
The canonical SMILES for methyl 4-(6-cyanopyridazin-3-yl)sulfanylbutanoate is COC(=O)CCCSc1ccc(C#N)nn1.
What is the InChIKey of methyl 4-(6-cyanopyridazin-3-yl)sulfanylbutanoate?
The InChIKey is HRDGFGMKLAMVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-15-10(14)3-2-6-16-9-5-4-8(7-11)12-13-9/h4-5H,2-3,6H2,1H3.
What are the key properties of methyl 4-(6-cyanopyridazin-3-yl)sulfanylbutanoate?
methyl 4-(6-cyanopyridazin-3-yl)sulfanylbutanoate has a molecular weight of 237.28 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-cyanopyridazin-3-yl)sulfanylbutanoate is sourced from PubChem (CID 133419530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).