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

C15H23NO2S — CID 174525969

IUPAC[3-(1-ethylpiperidin-4-yl)-2-methylphenyl]methanesulfinic acid
SMILESCCN1CCC(c2cccc(CS(=O)O)c2C)CC1
InChIInChI=1S/C15H23NO2S/c1-3-16-9-7-13(8-10-16)15-6-4-5-14(12(15)2)11-19(17)18/h4-6,13H,3,7-11H2,1-2H3,(H,17,18)
InChIKeyNUPCXGBUAPKQEN-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.92
Rot. Bonds4

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

[3-(1-ethylpiperidin-4-yl)-2-methylphenyl]methanesulfinic acid (PubChem CID 174525969) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is [3-(1-ethylpiperidin-4-yl)-2-methylphenyl]methanesulfinic acid.

Molecular Properties

Compound Name[3-(1-ethylpiperidin-4-yl)-2-methylphenyl]methanesulfinic acid
PubChem CID174525969
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name[3-(1-ethylpiperidin-4-yl)-2-methylphenyl]methanesulfinic acid
SMILESCCN1CCC(c2cccc(CS(=O)O)c2C)CC1
InChIInChI=1S/C15H23NO2S/c1-3-16-9-7-13(8-10-16)15-6-4-5-14(12(15)2)11-19(17)18/h4-6,13H,3,7-11H2,1-2H3,(H,17,18)
InChIKeyNUPCXGBUAPKQEN-UHFFFAOYSA-N
XLogP2.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-(2-fluoro-3-methylsulfinylphenyl)piperidine
CID 57448053
2-(1-ethylpiperidin-4-yl)benzonitrile
CID 71091815
1-[2-chloro-3-(1-ethylpiperidin-4-yl)phenyl]-2,2,2-trifluoroethanone
CID 67532441
2-acetyl-6-(1-ethylpiperidin-4-yl)benzonitrile
CID 11708664
4-(2-benzothiophen-4-yl)-1-ethylpiperidine
CID 155084554
4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-propylpiperidine
CID 11667434
4-(2,3-dihydro-1-benzofuran-4-yl)-1-ethylpiperidine
CID 123608868
4-(3-chloro-2-methylphenyl)-1-prop-2-enylpiperidine
CID 11507069
[3-(1-ethylpiperidin-4-yl)-2-fluorophenyl] trifluoromethanesulfonate
CID 57447968
3-(2-methyl-3-piperidin-4-ylphenyl)propanamide
CID 174472217
1-ethyl-4-(2-fluoro-3-methylsulfonylphenyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-(2-methoxyethyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-propylpiperidine
CID 159917565
ethane;1-ethyl-4-(2-fluoro-6-methylphenyl)piperidine
CID 176552852

Frequently Asked Questions

What is the IUPAC name of [3-(1-ethylpiperidin-4-yl)-2-methylphenyl]methanesulfinic acid?
The IUPAC name of [3-(1-ethylpiperidin-4-yl)-2-methylphenyl]methanesulfinic acid (CID 174525969) is [3-(1-ethylpiperidin-4-yl)-2-methylphenyl]methanesulfinic acid.
What is the SMILES notation for [3-(1-ethylpiperidin-4-yl)-2-methylphenyl]methanesulfinic acid?
The canonical SMILES for [3-(1-ethylpiperidin-4-yl)-2-methylphenyl]methanesulfinic acid is CCN1CCC(c2cccc(CS(=O)O)c2C)CC1.
What is the InChIKey of [3-(1-ethylpiperidin-4-yl)-2-methylphenyl]methanesulfinic acid?
The InChIKey is NUPCXGBUAPKQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-3-16-9-7-13(8-10-16)15-6-4-5-14(12(15)2)11-19(17)18/h4-6,13H,3,7-11H2,1-2H3,(H,17,18).
What are the key properties of [3-(1-ethylpiperidin-4-yl)-2-methylphenyl]methanesulfinic acid?
[3-(1-ethylpiperidin-4-yl)-2-methylphenyl]methanesulfinic acid has a molecular weight of 281.42 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-ethylpiperidin-4-yl)-2-methylphenyl]methanesulfinic acid is sourced from PubChem (CID 174525969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).