ethyl 4-methylsulfanylpiperidine-4-carboxylate;hydrochloride

C9H18ClNO2S — CID 66977253

IUPACethyl 4-methylsulfanylpiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1(SC)CCNCC1.Cl
InChIInChI=1S/C9H17NO2S.ClH/c1-3-12-8(11)9(13-2)4-6-10-7-5-9;/h10H,3-7H2,1-2H3;1H
InChIKeyVNHLFUMSWZCORK-UHFFFAOYSA-N
MW239.77 g/mol
LogP1.46
Rot. Bonds3

About ethyl 4-methylsulfanylpiperidine-4-carboxylate;hydrochloride

ethyl 4-methylsulfanylpiperidine-4-carboxylate;hydrochloride (PubChem CID 66977253) has the molecular formula C9H18ClNO2S and a molecular weight of 239.77 g/mol. Its IUPAC name is ethyl 4-methylsulfanylpiperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-methylsulfanylpiperidine-4-carboxylate;hydrochloride
PubChem CID66977253
Molecular FormulaC9H18ClNO2S
Molecular Weight239.77 g/mol
Exact Mass239.07
IUPAC Nameethyl 4-methylsulfanylpiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1(SC)CCNCC1.Cl
InChIInChI=1S/C9H17NO2S.ClH/c1-3-12-8(11)9(13-2)4-6-10-7-5-9;/h10H,3-7H2,1-2H3;1H
InChIKeyVNHLFUMSWZCORK-UHFFFAOYSA-N
XLogP1.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-methylsulfanylpiperidine-4-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-methylpiperidine-4-carboxylate hydrochloride
CID 19361804
Propyl piperidine-4-carboxylate
CID 15518518
Piperidine-4-carboxylic acid butyl ester
CID 15578016
Ethyl 4-piperidinecarboxylate hydrochloride
CID 18521570
Ethyl 4-ethyl-4-piperidinecarboxylate hydrochloride
CID 53393421
Ethyl 4-(2-piperidin-4-ylethylsulfanyl)butanoate
CID 53669226
2-Methylpropyl piperidine-4-carboxylate
CID 58070182
2-Methyl-2-(piperidin-4-ylsulfanyl)-propionic acid ethyl ester
CID 59253246
Ethyl 4-methanesulfonylpiperidine-4-carboxylate hydrochloride
CID 66977146
Ethyl 4-methanesulfonylpiperidine-4-carboxylate
CID 66977147
Ethyl 4-(methylsulfanyl)piperidine-4-carboxylate
CID 66977254
2-Methyl-2-(piperidin-4-ylsulfanyl)-propionic acid ethyl ester hydrochloride salt
CID 67122979

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylsulfanylpiperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-methylsulfanylpiperidine-4-carboxylate;hydrochloride (CID 66977253) is ethyl 4-methylsulfanylpiperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-methylsulfanylpiperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-methylsulfanylpiperidine-4-carboxylate;hydrochloride is CCOC(=O)C1(SC)CCNCC1.Cl.
What is the InChIKey of ethyl 4-methylsulfanylpiperidine-4-carboxylate;hydrochloride?
The InChIKey is VNHLFUMSWZCORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S.ClH/c1-3-12-8(11)9(13-2)4-6-10-7-5-9;/h10H,3-7H2,1-2H3;1H.
What are the key properties of ethyl 4-methylsulfanylpiperidine-4-carboxylate;hydrochloride?
ethyl 4-methylsulfanylpiperidine-4-carboxylate;hydrochloride has a molecular weight of 239.77 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfanylpiperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 66977253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).