ethyl 2-(4-benzylsulfanyl-1-methylpiperidin-1-ium-1-yl)acetate

C17H26NO2S+ — CID 18768691

IUPACethyl 2-(4-benzylsulfanyl-1-methylpiperidin-1-ium-1-yl)acetate
SMILESCCOC(=O)C[N+]1(C)CCC(SCc2ccccc2)CC1
InChIInChI=1S/C17H26NO2S/c1-3-20-17(19)13-18(2)11-9-16(10-12-18)21-14-15-7-5-4-6-8-15/h4-8,16H,3,9-14H2,1-2H3/q+1
InChIKeyPHYRJRSPIPSIMV-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.09
Rot. Bonds6

About ethyl 2-(4-benzylsulfanyl-1-methylpiperidin-1-ium-1-yl)acetate

ethyl 2-(4-benzylsulfanyl-1-methylpiperidin-1-ium-1-yl)acetate (PubChem CID 18768691) has the molecular formula C17H26NO2S+ and a molecular weight of 308.47 g/mol. Its IUPAC name is ethyl 2-(4-benzylsulfanyl-1-methylpiperidin-1-ium-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-benzylsulfanyl-1-methylpiperidin-1-ium-1-yl)acetate
PubChem CID18768691
Molecular FormulaC17H26NO2S+
Molecular Weight308.47 g/mol
Exact Mass308.17
IUPAC Nameethyl 2-(4-benzylsulfanyl-1-methylpiperidin-1-ium-1-yl)acetate
SMILESCCOC(=O)C[N+]1(C)CCC(SCc2ccccc2)CC1
InChIInChI=1S/C17H26NO2S/c1-3-20-17(19)13-18(2)11-9-16(10-12-18)21-14-15-7-5-4-6-8-15/h4-8,16H,3,9-14H2,1-2H3/q+1
InChIKeyPHYRJRSPIPSIMV-UHFFFAOYSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-benzylsulfanyl-1-methylpiperidin-1-ium-1-yl)acetate?
The IUPAC name of ethyl 2-(4-benzylsulfanyl-1-methylpiperidin-1-ium-1-yl)acetate (CID 18768691) is ethyl 2-(4-benzylsulfanyl-1-methylpiperidin-1-ium-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-benzylsulfanyl-1-methylpiperidin-1-ium-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-benzylsulfanyl-1-methylpiperidin-1-ium-1-yl)acetate is CCOC(=O)C[N+]1(C)CCC(SCc2ccccc2)CC1.
What is the InChIKey of ethyl 2-(4-benzylsulfanyl-1-methylpiperidin-1-ium-1-yl)acetate?
The InChIKey is PHYRJRSPIPSIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26NO2S/c1-3-20-17(19)13-18(2)11-9-16(10-12-18)21-14-15-7-5-4-6-8-15/h4-8,16H,3,9-14H2,1-2H3/q+1.
What are the key properties of ethyl 2-(4-benzylsulfanyl-1-methylpiperidin-1-ium-1-yl)acetate?
ethyl 2-(4-benzylsulfanyl-1-methylpiperidin-1-ium-1-yl)acetate has a molecular weight of 308.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-benzylsulfanyl-1-methylpiperidin-1-ium-1-yl)acetate is sourced from PubChem (CID 18768691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).