ethyl 1-methyl-2-sulfanylpiperidine-4-carboxylate

C9H17NO2S — CID 19813381

IUPACethyl 1-methyl-2-sulfanylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C)C(S)C1
InChIInChI=1S/C9H17NO2S/c1-3-12-9(11)7-4-5-10(2)8(13)6-7/h7-8,13H,3-6H2,1-2H3
InChIKeyMKALGZPKLBJCTR-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.15
Rot. Bonds2

About ethyl 1-methyl-2-sulfanylpiperidine-4-carboxylate

ethyl 1-methyl-2-sulfanylpiperidine-4-carboxylate (PubChem CID 19813381) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is ethyl 1-methyl-2-sulfanylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-2-sulfanylpiperidine-4-carboxylate
PubChem CID19813381
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Nameethyl 1-methyl-2-sulfanylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C)C(S)C1
InChIInChI=1S/C9H17NO2S/c1-3-12-9(11)7-4-5-10(2)8(13)6-7/h7-8,13H,3-6H2,1-2H3
InChIKeyMKALGZPKLBJCTR-UHFFFAOYSA-N
XLogP1.15
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-methylpiperidine-4-carboxylate
CID 11062856
Ethyl 1-methylpiperidine-4-carboxylate hydrochloride
CID 52991957
N-Methylpethidine
CID 6452722
Ethyl 1-butylpiperidine-4-carboxylate
CID 9990801
Ethyl 1-propyl-piperidine-4-carboxylate
CID 21202791
Ethyl 1-(2-fluoroethyl)piperidine-4-carboxylate
CID 79317038
Ethyl 1-(3-fluoropropyl)piperidine-4-carboxylate
CID 81113197
Ethyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxylate
CID 113544133
Methyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxylate
CID 116617415
Ethyl 1-(2-methyl-2-sulfanylpropyl)piperidine-4-carboxylate
CID 10933771
Ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
Ethyl 1-heptylpiperidine-4-carboxylate
CID 11777142

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-2-sulfanylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-methyl-2-sulfanylpiperidine-4-carboxylate (CID 19813381) is ethyl 1-methyl-2-sulfanylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-2-sulfanylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-2-sulfanylpiperidine-4-carboxylate is CCOC(=O)C1CCN(C)C(S)C1.
What is the InChIKey of ethyl 1-methyl-2-sulfanylpiperidine-4-carboxylate?
The InChIKey is MKALGZPKLBJCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-3-12-9(11)7-4-5-10(2)8(13)6-7/h7-8,13H,3-6H2,1-2H3.
What are the key properties of ethyl 1-methyl-2-sulfanylpiperidine-4-carboxylate?
ethyl 1-methyl-2-sulfanylpiperidine-4-carboxylate has a molecular weight of 203.31 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-2-sulfanylpiperidine-4-carboxylate is sourced from PubChem (CID 19813381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).