4-ethyl-1-(2-methylsulfanylethoxymethyl)pyrazole

C9H16N2OS — CID 166765718

IUPAC4-ethyl-1-(2-methylsulfanylethoxymethyl)pyrazole
SMILESCCc1cnn(COCCSC)c1
InChIInChI=1S/C9H16N2OS/c1-3-9-6-10-11(7-9)8-12-4-5-13-2/h6-7H,3-5,8H2,1-2H3
InChIKeySPJNPCDJGRIUAS-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.78
Rot. Bonds6

About 4-ethyl-1-(2-methylsulfanylethoxymethyl)pyrazole

4-ethyl-1-(2-methylsulfanylethoxymethyl)pyrazole (PubChem CID 166765718) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 4-ethyl-1-(2-methylsulfanylethoxymethyl)pyrazole.

Molecular Properties

Compound Name4-ethyl-1-(2-methylsulfanylethoxymethyl)pyrazole
PubChem CID166765718
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name4-ethyl-1-(2-methylsulfanylethoxymethyl)pyrazole
SMILESCCc1cnn(COCCSC)c1
InChIInChI=1S/C9H16N2OS/c1-3-9-6-10-11(7-9)8-12-4-5-13-2/h6-7H,3-5,8H2,1-2H3
InChIKeySPJNPCDJGRIUAS-UHFFFAOYSA-N
XLogP1.78
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.78
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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Related Compounds

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1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazole
CID 146552717
4-(chloromethyl)-1-(2-ethoxyethyl)pyrazole
CID 62729841
1-(2-trimethylsilylethoxymethyl)pyrazol-4-ol
CID 90030095
N-ethyl-1-(1-ethylpyrazol-4-yl)-4-methylsulfanylbutan-2-amine
CID 105114746
[1-(2-ethoxyethyl)pyrazol-4-yl]methanol
CID 62731815
ethane;4-ethyl-1-methylpyrazole
CID 143829284
2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylsulfanylbutan-1-ol
CID 115711495
1-[2-(azetidin-3-yl)ethyl]-4-ethylpyrazole
CID 84768017
2-[(4-bromopyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
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CID 62691716

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(2-methylsulfanylethoxymethyl)pyrazole?
The IUPAC name of 4-ethyl-1-(2-methylsulfanylethoxymethyl)pyrazole (CID 166765718) is 4-ethyl-1-(2-methylsulfanylethoxymethyl)pyrazole.
What is the SMILES notation for 4-ethyl-1-(2-methylsulfanylethoxymethyl)pyrazole?
The canonical SMILES for 4-ethyl-1-(2-methylsulfanylethoxymethyl)pyrazole is CCc1cnn(COCCSC)c1.
What is the InChIKey of 4-ethyl-1-(2-methylsulfanylethoxymethyl)pyrazole?
The InChIKey is SPJNPCDJGRIUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-3-9-6-10-11(7-9)8-12-4-5-13-2/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 4-ethyl-1-(2-methylsulfanylethoxymethyl)pyrazole?
4-ethyl-1-(2-methylsulfanylethoxymethyl)pyrazole has a molecular weight of 200.31 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(2-methylsulfanylethoxymethyl)pyrazole is sourced from PubChem (CID 166765718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).