ethane;1-ethyl-3-methyl-4-methylsulfonylpyrazole

C9H18N2O2S — CID 177232884

IUPACethane;1-ethyl-3-methyl-4-methylsulfonylpyrazole
SMILESCC.CCn1cc(S(C)(=O)=O)c(C)n1
InChIInChI=1S/C7H12N2O2S.C2H6/c1-4-9-5-7(6(2)8-9)12(3,10)11;1-2/h5H,4H2,1-3H3;1-2H3
InChIKeyIIGDJKSLWBOMLO-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.64
Rot. Bonds2

About ethane;1-ethyl-3-methyl-4-methylsulfonylpyrazole

ethane;1-ethyl-3-methyl-4-methylsulfonylpyrazole (PubChem CID 177232884) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is ethane;1-ethyl-3-methyl-4-methylsulfonylpyrazole.

Molecular Properties

Compound Nameethane;1-ethyl-3-methyl-4-methylsulfonylpyrazole
PubChem CID177232884
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Nameethane;1-ethyl-3-methyl-4-methylsulfonylpyrazole
SMILESCC.CCn1cc(S(C)(=O)=O)c(C)n1
InChIInChI=1S/C7H12N2O2S.C2H6/c1-4-9-5-7(6(2)8-9)12(3,10)11;1-2/h5H,4H2,1-3H3;1-2H3
InChIKeyIIGDJKSLWBOMLO-UHFFFAOYSA-N
XLogP1.64
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-3-methyl-4-methylsulfonylpyrazole?
The IUPAC name of ethane;1-ethyl-3-methyl-4-methylsulfonylpyrazole (CID 177232884) is ethane;1-ethyl-3-methyl-4-methylsulfonylpyrazole.
What is the SMILES notation for ethane;1-ethyl-3-methyl-4-methylsulfonylpyrazole?
The canonical SMILES for ethane;1-ethyl-3-methyl-4-methylsulfonylpyrazole is CC.CCn1cc(S(C)(=O)=O)c(C)n1.
What is the InChIKey of ethane;1-ethyl-3-methyl-4-methylsulfonylpyrazole?
The InChIKey is IIGDJKSLWBOMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S.C2H6/c1-4-9-5-7(6(2)8-9)12(3,10)11;1-2/h5H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;1-ethyl-3-methyl-4-methylsulfonylpyrazole?
ethane;1-ethyl-3-methyl-4-methylsulfonylpyrazole has a molecular weight of 218.32 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-3-methyl-4-methylsulfonylpyrazole is sourced from PubChem (CID 177232884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).