1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid

C17H25NO2S — CID 79228801

IUPAC1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CCSc2ccccc2)CC1
InChIInChI=1S/C17H25NO2S/c1-2-8-17(16(19)20)9-11-18(12-10-17)13-14-21-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3,(H,19,20)
InChIKeyQJXDDDSCIQBOAW-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.75
Rot. Bonds7

About 1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid

1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid (PubChem CID 79228801) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid
PubChem CID79228801
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CCSc2ccccc2)CC1
InChIInChI=1S/C17H25NO2S/c1-2-8-17(16(19)20)9-11-18(12-10-17)13-14-21-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3,(H,19,20)
InChIKeyQJXDDDSCIQBOAW-UHFFFAOYSA-N
XLogP3.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid
CID 79228199
4,4-dimethyl-1-(2-phenylsulfanylethyl)piperidine
CID 18723211
3-methyl-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid
CID 79228539
4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid
CID 175209892
1-(3-phenylbutyl)-3-propylpyrrolidine-3-carboxylic acid
CID 65068754
3-methyl-1-(2-phenylsulfanylethyl)pyrrolidin-3-ol
CID 103728813
1-(3-phenylprop-2-ynyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63148622
(4S)-1-methyl-2-oxo-8-(2-phenylsulfanylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97208323
4-propyl-1-(3,3,3-trifluoropropyl)piperidine-4-carboxylic acid
CID 64566328
1-[(4-hydroxyphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 65065108
1-[2-(2-methylphenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63148363
4-propylpiperidine-1,4-dicarboxylic acid
CID 91190681

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid (CID 79228801) is 1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid is CCCC1(C(=O)O)CCN(CCSc2ccccc2)CC1.
What is the InChIKey of 1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid?
The InChIKey is QJXDDDSCIQBOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-2-8-17(16(19)20)9-11-18(12-10-17)13-14-21-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3,(H,19,20).
What are the key properties of 1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid?
1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid has a molecular weight of 307.46 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 79228801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).