2-methyl-5-methylsulfanyl-4-pent-1-ynylpyridazin-3-one

C11H14N2OS — CID 12009140

IUPAC2-methyl-5-methylsulfanyl-4-pent-1-ynylpyridazin-3-one
SMILESCCCC#Cc1c(SC)cnn(C)c1=O
InChIInChI=1S/C11H14N2OS/c1-4-5-6-7-9-10(15-3)8-12-13(2)11(9)14/h8H,4-5H2,1-3H3
InChIKeyAKTUDJSEVYNCHK-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.65
Rot. Bonds2

About 2-methyl-5-methylsulfanyl-4-pent-1-ynylpyridazin-3-one

2-methyl-5-methylsulfanyl-4-pent-1-ynylpyridazin-3-one (PubChem CID 12009140) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-methyl-5-methylsulfanyl-4-pent-1-ynylpyridazin-3-one.

Molecular Properties

Compound Name2-methyl-5-methylsulfanyl-4-pent-1-ynylpyridazin-3-one
PubChem CID12009140
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name2-methyl-5-methylsulfanyl-4-pent-1-ynylpyridazin-3-one
SMILESCCCC#Cc1c(SC)cnn(C)c1=O
InChIInChI=1S/C11H14N2OS/c1-4-5-6-7-9-10(15-3)8-12-13(2)11(9)14/h8H,4-5H2,1-3H3
InChIKeyAKTUDJSEVYNCHK-UHFFFAOYSA-N
XLogP1.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dimethyl-5-methylsulfanylpyridazin-3-one
CID 148708105
2,4-Dimethyl-5-methylsulfinylpyridazin-3-one
CID 174800707
2-Methyl-4-methylsulfanyl-5-pent-1-ynylpyridazin-3-one
CID 12009136
5-Ethylsulfinyl-2,4-dimethylpyridazin-3-one
CID 14223004
2-Methyl-4,5-bis(pent-1-ynyl)pyridazin-3-one
CID 85816918
2,4-Dimethyl-5-sulfanylpyridazin-3-one
CID 172614498

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfanyl-4-pent-1-ynylpyridazin-3-one?
The IUPAC name of 2-methyl-5-methylsulfanyl-4-pent-1-ynylpyridazin-3-one (CID 12009140) is 2-methyl-5-methylsulfanyl-4-pent-1-ynylpyridazin-3-one.
What is the SMILES notation for 2-methyl-5-methylsulfanyl-4-pent-1-ynylpyridazin-3-one?
The canonical SMILES for 2-methyl-5-methylsulfanyl-4-pent-1-ynylpyridazin-3-one is CCCC#Cc1c(SC)cnn(C)c1=O.
What is the InChIKey of 2-methyl-5-methylsulfanyl-4-pent-1-ynylpyridazin-3-one?
The InChIKey is AKTUDJSEVYNCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-4-5-6-7-9-10(15-3)8-12-13(2)11(9)14/h8H,4-5H2,1-3H3.
What are the key properties of 2-methyl-5-methylsulfanyl-4-pent-1-ynylpyridazin-3-one?
2-methyl-5-methylsulfanyl-4-pent-1-ynylpyridazin-3-one has a molecular weight of 222.31 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfanyl-4-pent-1-ynylpyridazin-3-one is sourced from PubChem (CID 12009140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).