2-[3,3-bis(ethylsulfanyl)butyl]-1H-pyridazine-3,6-dione

C12H20N2O2S2 — CID 121003720

IUPAC2-[3,3-bis(ethylsulfanyl)butyl]-1H-pyridazine-3,6-dione
SMILESCCSC(C)(CCn1[nH]c(=O)ccc1=O)SCC
InChIInChI=1S/C12H20N2O2S2/c1-4-17-12(3,18-5-2)8-9-14-11(16)7-6-10(15)13-14/h6-7H,4-5,8-9H2,1-3H3,(H,13,15)
InChIKeyNRGGLMHGZXEECY-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.15
Rot. Bonds7

About 2-[3,3-bis(ethylsulfanyl)butyl]-1H-pyridazine-3,6-dione

2-[3,3-bis(ethylsulfanyl)butyl]-1H-pyridazine-3,6-dione (PubChem CID 121003720) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-[3,3-bis(ethylsulfanyl)butyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[3,3-bis(ethylsulfanyl)butyl]-1H-pyridazine-3,6-dione
PubChem CID121003720
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name2-[3,3-bis(ethylsulfanyl)butyl]-1H-pyridazine-3,6-dione
SMILESCCSC(C)(CCn1[nH]c(=O)ccc1=O)SCC
InChIInChI=1S/C12H20N2O2S2/c1-4-17-12(3,18-5-2)8-9-14-11(16)7-6-10(15)13-14/h6-7H,4-5,8-9H2,1-3H3,(H,13,15)
InChIKeyNRGGLMHGZXEECY-UHFFFAOYSA-N
XLogP2.15
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(6-amino-5,5-dimethylhexyl)-1H-pyridazine-3,6-dione
CID 106708339
2-(3-bromo-2,2-dimethylpropyl)-1H-pyridazine-3,6-dione
CID 64995417
2-(2-methylpropyl)-1H-pyridazine-3,6-dione
CID 138715279
2-(9-sulfanylnonyl)-1H-pyridazine-3,6-dione
CID 105344549
2-(4-amino-3-ethoxybutyl)-1H-pyridazine-3,6-dione
CID 63070293
2-tert-butyl-1H-pyridazine-3,6-dione
CID 89024671
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62819295
2-[[4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-2,5-dimethylphenyl]methyl]-1H-pyridazine-3,6-dione
CID 3495098
(3,6-dioxo-1H-pyridazin-2-yl)methyl-trifluoroboranuide
CID 63702826
2-(2-nitrobutyl)-1H-pyridazine-3,6-dione
CID 165348101
N-[3-(3,6-dioxo-1H-pyridazin-2-yl)propylideneamino]acetamide
CID 91990790
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79381857

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-bis(ethylsulfanyl)butyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[3,3-bis(ethylsulfanyl)butyl]-1H-pyridazine-3,6-dione (CID 121003720) is 2-[3,3-bis(ethylsulfanyl)butyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[3,3-bis(ethylsulfanyl)butyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[3,3-bis(ethylsulfanyl)butyl]-1H-pyridazine-3,6-dione is CCSC(C)(CCn1[nH]c(=O)ccc1=O)SCC.
What is the InChIKey of 2-[3,3-bis(ethylsulfanyl)butyl]-1H-pyridazine-3,6-dione?
The InChIKey is NRGGLMHGZXEECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-4-17-12(3,18-5-2)8-9-14-11(16)7-6-10(15)13-14/h6-7H,4-5,8-9H2,1-3H3,(H,13,15).
What are the key properties of 2-[3,3-bis(ethylsulfanyl)butyl]-1H-pyridazine-3,6-dione?
2-[3,3-bis(ethylsulfanyl)butyl]-1H-pyridazine-3,6-dione has a molecular weight of 288.44 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-bis(ethylsulfanyl)butyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 121003720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).