ethyl 4-methylsulfanylpiperidine-4-carboxylate

C9H17NO2S — CID 66977254

IUPACethyl 4-methylsulfanylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(SC)CCNCC1
InChIInChI=1S/C9H17NO2S/c1-3-12-8(11)9(13-2)4-6-10-7-5-9/h10H,3-7H2,1-2H3
InChIKeyLBTUGUQIONVLNQ-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.03
Rot. Bonds3

About ethyl 4-methylsulfanylpiperidine-4-carboxylate

ethyl 4-methylsulfanylpiperidine-4-carboxylate (PubChem CID 66977254) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is ethyl 4-methylsulfanylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-methylsulfanylpiperidine-4-carboxylate
PubChem CID66977254
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Nameethyl 4-methylsulfanylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(SC)CCNCC1
InChIInChI=1S/C9H17NO2S/c1-3-12-8(11)9(13-2)4-6-10-7-5-9/h10H,3-7H2,1-2H3
InChIKeyLBTUGUQIONVLNQ-UHFFFAOYSA-N
XLogP1.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylsulfanylpiperidine-4-carboxylate?
The IUPAC name of ethyl 4-methylsulfanylpiperidine-4-carboxylate (CID 66977254) is ethyl 4-methylsulfanylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-methylsulfanylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 4-methylsulfanylpiperidine-4-carboxylate is CCOC(=O)C1(SC)CCNCC1.
What is the InChIKey of ethyl 4-methylsulfanylpiperidine-4-carboxylate?
The InChIKey is LBTUGUQIONVLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-3-12-8(11)9(13-2)4-6-10-7-5-9/h10H,3-7H2,1-2H3.
What are the key properties of ethyl 4-methylsulfanylpiperidine-4-carboxylate?
ethyl 4-methylsulfanylpiperidine-4-carboxylate has a molecular weight of 203.31 g/mol, XLogP of 1.03, 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 is sourced from PubChem (CID 66977254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).