ethyl 4-methylsulfanylpiperidine-1-carboxylate

C9H17NO2S — CID 123969145

IUPACethyl 4-methylsulfanylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(SC)CC1
InChIInChI=1S/C9H17NO2S/c1-3-12-9(11)10-6-4-8(13-2)5-7-10/h8H,3-7H2,1-2H3
InChIKeyBXDXJRHASLSZHD-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.97
Rot. Bonds2

About ethyl 4-methylsulfanylpiperidine-1-carboxylate

ethyl 4-methylsulfanylpiperidine-1-carboxylate (PubChem CID 123969145) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is ethyl 4-methylsulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methylsulfanylpiperidine-1-carboxylate
PubChem CID123969145
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Nameethyl 4-methylsulfanylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(SC)CC1
InChIInChI=1S/C9H17NO2S/c1-3-12-9(11)10-6-4-8(13-2)5-7-10/h8H,3-7H2,1-2H3
InChIKeyBXDXJRHASLSZHD-UHFFFAOYSA-N
XLogP1.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylsulfanylpiperidine-1-carboxylate?
The IUPAC name of ethyl 4-methylsulfanylpiperidine-1-carboxylate (CID 123969145) is ethyl 4-methylsulfanylpiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-methylsulfanylpiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-methylsulfanylpiperidine-1-carboxylate is CCOC(=O)N1CCC(SC)CC1.
What is the InChIKey of ethyl 4-methylsulfanylpiperidine-1-carboxylate?
The InChIKey is BXDXJRHASLSZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-3-12-9(11)10-6-4-8(13-2)5-7-10/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 4-methylsulfanylpiperidine-1-carboxylate?
ethyl 4-methylsulfanylpiperidine-1-carboxylate has a molecular weight of 203.31 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 123969145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).