2-[2-(2-methylpropylsulfanyl)ethyl]pyridazin-3-one

C10H16N2OS — CID 99844122

IUPAC2-[2-(2-methylpropylsulfanyl)ethyl]pyridazin-3-one
SMILESCC(C)CSCCn1ncccc1=O
InChIInChI=1S/C10H16N2OS/c1-9(2)8-14-7-6-12-10(13)4-3-5-11-12/h3-5,9H,6-8H2,1-2H3
InChIKeyDCKYJCRRHJHHSG-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.63
Rot. Bonds5

About 2-[2-(2-methylpropylsulfanyl)ethyl]pyridazin-3-one

2-[2-(2-methylpropylsulfanyl)ethyl]pyridazin-3-one (PubChem CID 99844122) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 2-[2-(2-methylpropylsulfanyl)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(2-methylpropylsulfanyl)ethyl]pyridazin-3-one
PubChem CID99844122
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name2-[2-(2-methylpropylsulfanyl)ethyl]pyridazin-3-one
SMILESCC(C)CSCCn1ncccc1=O
InChIInChI=1S/C10H16N2OS/c1-9(2)8-14-7-6-12-10(13)4-3-5-11-12/h3-5,9H,6-8H2,1-2H3
InChIKeyDCKYJCRRHJHHSG-UHFFFAOYSA-N
XLogP1.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropylsulfanyl)ethyl]pyridazin-3-one?
The IUPAC name of 2-[2-(2-methylpropylsulfanyl)ethyl]pyridazin-3-one (CID 99844122) is 2-[2-(2-methylpropylsulfanyl)ethyl]pyridazin-3-one.
What is the SMILES notation for 2-[2-(2-methylpropylsulfanyl)ethyl]pyridazin-3-one?
The canonical SMILES for 2-[2-(2-methylpropylsulfanyl)ethyl]pyridazin-3-one is CC(C)CSCCn1ncccc1=O.
What is the InChIKey of 2-[2-(2-methylpropylsulfanyl)ethyl]pyridazin-3-one?
The InChIKey is DCKYJCRRHJHHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-9(2)8-14-7-6-12-10(13)4-3-5-11-12/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 2-[2-(2-methylpropylsulfanyl)ethyl]pyridazin-3-one?
2-[2-(2-methylpropylsulfanyl)ethyl]pyridazin-3-one has a molecular weight of 212.32 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropylsulfanyl)ethyl]pyridazin-3-one is sourced from PubChem (CID 99844122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).