ethane;3-(2-ethylsulfanylethyl)-1,5-dimethylpyrazole

C13H28N2S — CID 144709007

IUPACethane;3-(2-ethylsulfanylethyl)-1,5-dimethylpyrazole
SMILESCC.CC.CCSCCc1cc(C)n(C)n1
InChIInChI=1S/C9H16N2S.2C2H6/c1-4-12-6-5-9-7-8(2)11(3)10-9;2*1-2/h7H,4-6H2,1-3H3;2*1-2H3
InChIKeyHPLVYHSJHTYIBU-UHFFFAOYSA-N
MW244.45 g/mol
LogP4.08
Rot. Bonds4

About ethane;3-(2-ethylsulfanylethyl)-1,5-dimethylpyrazole

ethane;3-(2-ethylsulfanylethyl)-1,5-dimethylpyrazole (PubChem CID 144709007) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is ethane;3-(2-ethylsulfanylethyl)-1,5-dimethylpyrazole.

Molecular Properties

Compound Nameethane;3-(2-ethylsulfanylethyl)-1,5-dimethylpyrazole
PubChem CID144709007
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Nameethane;3-(2-ethylsulfanylethyl)-1,5-dimethylpyrazole
SMILESCC.CC.CCSCCc1cc(C)n(C)n1
InChIInChI=1S/C9H16N2S.2C2H6/c1-4-12-6-5-9-7-8(2)11(3)10-9;2*1-2/h7H,4-6H2,1-3H3;2*1-2H3
InChIKeyHPLVYHSJHTYIBU-UHFFFAOYSA-N
XLogP4.08
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethane;3-(2-ethylsulfanylethyl)-1,5-dimethylpyrazole?
The IUPAC name of ethane;3-(2-ethylsulfanylethyl)-1,5-dimethylpyrazole (CID 144709007) is ethane;3-(2-ethylsulfanylethyl)-1,5-dimethylpyrazole.
What is the SMILES notation for ethane;3-(2-ethylsulfanylethyl)-1,5-dimethylpyrazole?
The canonical SMILES for ethane;3-(2-ethylsulfanylethyl)-1,5-dimethylpyrazole is CC.CC.CCSCCc1cc(C)n(C)n1.
What is the InChIKey of ethane;3-(2-ethylsulfanylethyl)-1,5-dimethylpyrazole?
The InChIKey is HPLVYHSJHTYIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S.2C2H6/c1-4-12-6-5-9-7-8(2)11(3)10-9;2*1-2/h7H,4-6H2,1-3H3;2*1-2H3.
What are the key properties of ethane;3-(2-ethylsulfanylethyl)-1,5-dimethylpyrazole?
ethane;3-(2-ethylsulfanylethyl)-1,5-dimethylpyrazole has a molecular weight of 244.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(2-ethylsulfanylethyl)-1,5-dimethylpyrazole is sourced from PubChem (CID 144709007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).