1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride

C16H24ClNO2S — CID 119907692

IUPAC1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCc1ccc(SCCN2CCC(C(=O)O)CC2)cc1C.Cl
InChIInChI=1S/C16H23NO2S.ClH/c1-12-3-4-15(11-13(12)2)20-10-9-17-7-5-14(6-8-17)16(18)19;/h3-4,11,14H,5-10H2,1-2H3,(H,18,19);1H
InChIKeyRMJJURPBLAZVNX-UHFFFAOYSA-N
MW329.89 g/mol
LogP3.61
Rot. Bonds5

About 1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride

1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 119907692) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID119907692
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC Name1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCc1ccc(SCCN2CCC(C(=O)O)CC2)cc1C.Cl
InChIInChI=1S/C16H23NO2S.ClH/c1-12-3-4-15(11-13(12)2)20-10-9-17-7-5-14(6-8-17)16(18)19;/h3-4,11,14H,5-10H2,1-2H3,(H,18,19);1H
InChIKeyRMJJURPBLAZVNX-UHFFFAOYSA-N
XLogP3.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.89
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-pyrrolidin-1-ylpyrrolidine
CID 97006233
N-cyclopropyl-2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-2-oxoacetamide
CID 55922942
4-[2-(3,4-dimethylphenyl)sulfanylethyl]-1,4-diazepane-1-carboxamide
CID 75386139
2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 55922157
1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid
CID 82214306
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119166
1-[2-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxylic acid
CID 82485246
1-[[(3,4-dimethylbenzoyl)amino]methyl]piperidine-4-carboxylic acid
CID 82163375
1-[3-(2,6-dimethylphenoxy)propyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907743
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43393931
1-[2-(2,3,5,6-tetramethylphenyl)ethyl]piperidine-4-carboxylic acid
CID 82255447
2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline
CID 79148741

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride (CID 119907692) is 1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride is Cc1ccc(SCCN2CCC(C(=O)O)CC2)cc1C.Cl.
What is the InChIKey of 1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is RMJJURPBLAZVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S.ClH/c1-12-3-4-15(11-13(12)2)20-10-9-17-7-5-14(6-8-17)16(18)19;/h3-4,11,14H,5-10H2,1-2H3,(H,18,19);1H.
What are the key properties of 1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride?
1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 329.89 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 119907692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).