2-(2,2-dimethyl-3-sulfanylpropyl)-5-methylpyridazin-3-one

C10H16N2OS — CID 106549204

IUPAC2-(2,2-dimethyl-3-sulfanylpropyl)-5-methylpyridazin-3-one
SMILESCc1cnn(CC(C)(C)CS)c(=O)c1
InChIInChI=1S/C10H16N2OS/c1-8-4-9(13)12(11-5-8)6-10(2,3)7-14/h4-5,14H,6-7H2,1-3H3
InChIKeyPPGISYOKQDWOEG-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.51
Rot. Bonds3

About 2-(2,2-dimethyl-3-sulfanylpropyl)-5-methylpyridazin-3-one

2-(2,2-dimethyl-3-sulfanylpropyl)-5-methylpyridazin-3-one (PubChem CID 106549204) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3-sulfanylpropyl)-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-(2,2-dimethyl-3-sulfanylpropyl)-5-methylpyridazin-3-one
PubChem CID106549204
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name2-(2,2-dimethyl-3-sulfanylpropyl)-5-methylpyridazin-3-one
SMILESCc1cnn(CC(C)(C)CS)c(=O)c1
InChIInChI=1S/C10H16N2OS/c1-8-4-9(13)12(11-5-8)6-10(2,3)7-14/h4-5,14H,6-7H2,1-3H3
InChIKeyPPGISYOKQDWOEG-UHFFFAOYSA-N
XLogP1.51
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one
CID 106549199
2-(2-amino-3,3-dimethylbutyl)-5-methylpyridazin-3-one
CID 106548563
2-(cyclopropylmethyl)-5-methylpyridazin-3-one
CID 131020040
2-(2-methoxyethyl)-5-methylpyridazin-3-one
CID 131063338
5-methyl-2-(2-piperazin-1-ylethyl)pyridazin-3-one
CID 106548736
2-(2-aminooxyethyl)-5-methylpyridazin-3-one
CID 131207528
2-(4-aminobutyl)-5-methylpyridazin-3-one
CID 106548370
3-(4-methyl-6-oxopyridazin-1-yl)propanenitrile
CID 106548665
2-(3-hydroxybutyl)-5-methylpyridazin-3-one
CID 106548855
methyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate
CID 106548424
N-methyl-2-(4-methyl-6-oxopyridazin-1-yl)acetamide
CID 131176187
2-[3-methoxy-3-methyl-2-(methylamino)butyl]-5-methylpyridazin-3-one
CID 114228634

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3-sulfanylpropyl)-5-methylpyridazin-3-one?
The IUPAC name of 2-(2,2-dimethyl-3-sulfanylpropyl)-5-methylpyridazin-3-one (CID 106549204) is 2-(2,2-dimethyl-3-sulfanylpropyl)-5-methylpyridazin-3-one.
What is the SMILES notation for 2-(2,2-dimethyl-3-sulfanylpropyl)-5-methylpyridazin-3-one?
The canonical SMILES for 2-(2,2-dimethyl-3-sulfanylpropyl)-5-methylpyridazin-3-one is Cc1cnn(CC(C)(C)CS)c(=O)c1.
What is the InChIKey of 2-(2,2-dimethyl-3-sulfanylpropyl)-5-methylpyridazin-3-one?
The InChIKey is PPGISYOKQDWOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-8-4-9(13)12(11-5-8)6-10(2,3)7-14/h4-5,14H,6-7H2,1-3H3.
What are the key properties of 2-(2,2-dimethyl-3-sulfanylpropyl)-5-methylpyridazin-3-one?
2-(2,2-dimethyl-3-sulfanylpropyl)-5-methylpyridazin-3-one has a molecular weight of 212.32 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3-sulfanylpropyl)-5-methylpyridazin-3-one is sourced from PubChem (CID 106549204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).