2-(4,4-dimethylpiperidin-1-yl)-6-methylsulfanylbenzoic acid

C15H21NO2S — CID 113386164

IUPAC2-(4,4-dimethylpiperidin-1-yl)-6-methylsulfanylbenzoic acid
SMILESCSc1cccc(N2CCC(C)(C)CC2)c1C(=O)O
InChIInChI=1S/C15H21NO2S/c1-15(2)7-9-16(10-8-15)11-5-4-6-12(19-3)13(11)14(17)18/h4-6H,7-10H2,1-3H3,(H,17,18)
InChIKeyIVQGAWDFOZLPFB-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.73
Rot. Bonds3

About 2-(4,4-dimethylpiperidin-1-yl)-6-methylsulfanylbenzoic acid

2-(4,4-dimethylpiperidin-1-yl)-6-methylsulfanylbenzoic acid (PubChem CID 113386164) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-(4,4-dimethylpiperidin-1-yl)-6-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-(4,4-dimethylpiperidin-1-yl)-6-methylsulfanylbenzoic acid
PubChem CID113386164
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name2-(4,4-dimethylpiperidin-1-yl)-6-methylsulfanylbenzoic acid
SMILESCSc1cccc(N2CCC(C)(C)CC2)c1C(=O)O
InChIInChI=1S/C15H21NO2S/c1-15(2)7-9-16(10-8-15)11-5-4-6-12(19-3)13(11)14(17)18/h4-6H,7-10H2,1-3H3,(H,17,18)
InChIKeyIVQGAWDFOZLPFB-UHFFFAOYSA-N
XLogP3.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Methylpiperazin-1-yl)benzoic acid
CID 1120459
4'-[(3-Butyl-1,4-dihydro-5-(methylthio)-4-oxo-1-quinolinyl)-methyl](1,1'-biphenyl)-2-carboxylic acid
CID 19608501
2-(Piperidin-1-yl)benzoic acid
CID 737325
2-(Piperidin-1-yl)benzoic acid hydrochloride
CID 119031001
Benzoic acid, 2-{[3-(methylthio)phenyl]amino}
CID 53962444
2-(3-Ethylsulfanylanilino)benzoic acid
CID 82254530
2-[2-[4-[3-(Trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethylamino]benzoic acid
CID 53823146
2-(4,4-Difluoro-1-piperidinyl)-5-(methylsulfonyl)benzoic acid
CID 59706408
4-Fluoro-2-thiomorpholin-4-yl-benzoic acid
CID 68806333
2-[(2S)-2-fluorothiomorpholin-4-yl]benzoic acid
CID 69502641
4-Methylsulfanyl-2-(3,3,3-trifluoropropylamino)benzoic acid
CID 90095013
5-Fluoro-2-thiomorpholin-4-ylbenzoic acid
CID 171782891

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylpiperidin-1-yl)-6-methylsulfanylbenzoic acid?
The IUPAC name of 2-(4,4-dimethylpiperidin-1-yl)-6-methylsulfanylbenzoic acid (CID 113386164) is 2-(4,4-dimethylpiperidin-1-yl)-6-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-(4,4-dimethylpiperidin-1-yl)-6-methylsulfanylbenzoic acid?
The canonical SMILES for 2-(4,4-dimethylpiperidin-1-yl)-6-methylsulfanylbenzoic acid is CSc1cccc(N2CCC(C)(C)CC2)c1C(=O)O.
What is the InChIKey of 2-(4,4-dimethylpiperidin-1-yl)-6-methylsulfanylbenzoic acid?
The InChIKey is IVQGAWDFOZLPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-15(2)7-9-16(10-8-15)11-5-4-6-12(19-3)13(11)14(17)18/h4-6H,7-10H2,1-3H3,(H,17,18).
What are the key properties of 2-(4,4-dimethylpiperidin-1-yl)-6-methylsulfanylbenzoic acid?
2-(4,4-dimethylpiperidin-1-yl)-6-methylsulfanylbenzoic acid has a molecular weight of 279.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpiperidin-1-yl)-6-methylsulfanylbenzoic acid is sourced from PubChem (CID 113386164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).