ethyl 2-(1-piperidin-1-ium-1-ylideneethylsulfanyl)acetate

C11H20NO2S+ — CID 14294069

IUPACethyl 2-(1-piperidin-1-ium-1-ylideneethylsulfanyl)acetate
SMILESCCOC(=O)CSC(C)=[N+]1CCCCC1
InChIInChI=1S/C11H20NO2S/c1-3-14-11(13)9-15-10(2)12-7-5-4-6-8-12/h3-9H2,1-2H3/q+1
InChIKeyUBLWWVNNOQHKJH-UHFFFAOYSA-N
MW230.35 g/mol
LogP1.90
Rot. Bonds3

About ethyl 2-(1-piperidin-1-ium-1-ylideneethylsulfanyl)acetate

ethyl 2-(1-piperidin-1-ium-1-ylideneethylsulfanyl)acetate (PubChem CID 14294069) has the molecular formula C11H20NO2S+ and a molecular weight of 230.35 g/mol. Its IUPAC name is ethyl 2-(1-piperidin-1-ium-1-ylideneethylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-piperidin-1-ium-1-ylideneethylsulfanyl)acetate
PubChem CID14294069
Molecular FormulaC11H20NO2S+
Molecular Weight230.35 g/mol
Exact Mass230.12
IUPAC Nameethyl 2-(1-piperidin-1-ium-1-ylideneethylsulfanyl)acetate
SMILESCCOC(=O)CSC(C)=[N+]1CCCCC1
InChIInChI=1S/C11H20NO2S/c1-3-14-11(13)9-15-10(2)12-7-5-4-6-8-12/h3-9H2,1-2H3/q+1
InChIKeyUBLWWVNNOQHKJH-UHFFFAOYSA-N
XLogP1.90
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-piperidin-1-ium-1-ylideneethylsulfanyl)acetate?
The IUPAC name of ethyl 2-(1-piperidin-1-ium-1-ylideneethylsulfanyl)acetate (CID 14294069) is ethyl 2-(1-piperidin-1-ium-1-ylideneethylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(1-piperidin-1-ium-1-ylideneethylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(1-piperidin-1-ium-1-ylideneethylsulfanyl)acetate is CCOC(=O)CSC(C)=[N+]1CCCCC1.
What is the InChIKey of ethyl 2-(1-piperidin-1-ium-1-ylideneethylsulfanyl)acetate?
The InChIKey is UBLWWVNNOQHKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20NO2S/c1-3-14-11(13)9-15-10(2)12-7-5-4-6-8-12/h3-9H2,1-2H3/q+1.
What are the key properties of ethyl 2-(1-piperidin-1-ium-1-ylideneethylsulfanyl)acetate?
ethyl 2-(1-piperidin-1-ium-1-ylideneethylsulfanyl)acetate has a molecular weight of 230.35 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-piperidin-1-ium-1-ylideneethylsulfanyl)acetate is sourced from PubChem (CID 14294069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).