[3-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanesulfinic acid

C14H22N2O2S — CID 174525933

IUPAC[3-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanesulfinic acid
SMILESCCN1CCN(c2cccc(CS(=O)O)c2C)CC1
InChIInChI=1S/C14H22N2O2S/c1-3-15-7-9-16(10-8-15)14-6-4-5-13(12(14)2)11-19(17)18/h4-6H,3,7-11H2,1-2H3,(H,17,18)
InChIKeyJWYJZFKKBINMLB-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.86
Rot. Bonds4

About [3-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanesulfinic acid

[3-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanesulfinic acid (PubChem CID 174525933) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is [3-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanesulfinic acid.

Molecular Properties

Compound Name[3-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanesulfinic acid
PubChem CID174525933
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name[3-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanesulfinic acid
SMILESCCN1CCN(c2cccc(CS(=O)O)c2C)CC1
InChIInChI=1S/C14H22N2O2S/c1-3-15-7-9-16(10-8-15)14-6-4-5-13(12(14)2)11-19(17)18/h4-6H,3,7-11H2,1-2H3,(H,17,18)
InChIKeyJWYJZFKKBINMLB-UHFFFAOYSA-N
XLogP1.86
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanesulfinic acid?
The IUPAC name of [3-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanesulfinic acid (CID 174525933) is [3-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanesulfinic acid.
What is the SMILES notation for [3-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanesulfinic acid?
The canonical SMILES for [3-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanesulfinic acid is CCN1CCN(c2cccc(CS(=O)O)c2C)CC1.
What is the InChIKey of [3-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanesulfinic acid?
The InChIKey is JWYJZFKKBINMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-3-15-7-9-16(10-8-15)14-6-4-5-13(12(14)2)11-19(17)18/h4-6H,3,7-11H2,1-2H3,(H,17,18).
What are the key properties of [3-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanesulfinic acid?
[3-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanesulfinic acid has a molecular weight of 282.41 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanesulfinic acid is sourced from PubChem (CID 174525933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).