ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate;hydrochloride

C17H26ClNO2S — CID 6460105

IUPACethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCCN(CCSc2ccc(C)cc2)C1.Cl
InChIInChI=1S/C17H25NO2S.ClH/c1-3-20-17(19)15-5-4-10-18(13-15)11-12-21-16-8-6-14(2)7-9-16;/h6-9,15H,3-5,10-13H2,1-2H3;1H
InChIKeyFTEZWJJMMWUSOC-UHFFFAOYSA-N
MW343.92 g/mol
LogP3.78
Rot. Bonds6

About ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate;hydrochloride

ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate;hydrochloride (PubChem CID 6460105) has the molecular formula C17H26ClNO2S and a molecular weight of 343.92 g/mol. Its IUPAC name is ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate;hydrochloride
PubChem CID6460105
Molecular FormulaC17H26ClNO2S
Molecular Weight343.92 g/mol
Exact Mass343.14
IUPAC Nameethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCCN(CCSc2ccc(C)cc2)C1.Cl
InChIInChI=1S/C17H25NO2S.ClH/c1-3-20-17(19)15-5-4-10-18(13-15)11-12-21-16-8-6-14(2)7-9-16;/h6-9,15H,3-5,10-13H2,1-2H3;1H
InChIKeyFTEZWJJMMWUSOC-UHFFFAOYSA-N
XLogP3.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.92
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[(phenylsulfanyl)acetyl]piperidine-3-carboxylate
CID 2914135
Ethyl 1-[(benzylthio)acetyl]-3-piperidinecarboxylate
CID 2940330
Ethyl 1-(3-phenylpropyl)-3-piperidinecarboxylate hydrochloride
CID 6603291
ethyl (3R)-1-[4-(benzenesulfonyl)-4-methylpentyl]piperidine-3-carboxylate
CID 44408813
ethyl (3S)-1-[4-(benzenesulfonyl)-4-methylpentyl]piperidine-3-carboxylate
CID 44408995
Ethyl 1-[(benzylsulfonyl)acetyl]-3-piperidinecarboxylate
CID 2952944
Ethyl 1-{3-[(4-methylphenyl)thio]propyl}-4-piperidinecarboxylate hydrochloride
CID 6459936
Acetic acid, ((4-methylphenyl)thio)-, 2-(1-piperidinyl)ethyl ester, hydrochloride
CID 215586
Ethyl 1-{[(4-methylphenyl)sulfanyl]acetyl}piperidine-3-carboxylate
CID 2953143
Ethyl 1-[3-(phenylthio)propyl]-4-piperidinecarboxylate hydrochloride
CID 6460764
Ethyl 1-[3-(benzylsulfonyl)propanoyl]piperidine-3-carboxylate
CID 2975029
Ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-3-carboxylate
CID 5000911

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate;hydrochloride (CID 6460105) is ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate;hydrochloride is CCOC(=O)C1CCCN(CCSc2ccc(C)cc2)C1.Cl.
What is the InChIKey of ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate;hydrochloride?
The InChIKey is FTEZWJJMMWUSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S.ClH/c1-3-20-17(19)15-5-4-10-18(13-15)11-12-21-16-8-6-14(2)7-9-16;/h6-9,15H,3-5,10-13H2,1-2H3;1H.
What are the key properties of ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate;hydrochloride?
ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate;hydrochloride has a molecular weight of 343.92 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 6460105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).