ethyl 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylate

C16H22FNO2S — CID 60669626

IUPACethyl 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCSc2ccc(F)cc2)C1
InChIInChI=1S/C16H22FNO2S/c1-2-20-16(19)13-4-3-9-18(12-13)10-11-21-15-7-5-14(17)6-8-15/h5-8,13H,2-4,9-12H2,1H3
InChIKeyLNIREZWTOZQOPF-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.19
Rot. Bonds6

About ethyl 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylate

ethyl 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylate (PubChem CID 60669626) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is ethyl 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylate
PubChem CID60669626
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Nameethyl 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCSc2ccc(F)cc2)C1
InChIInChI=1S/C16H22FNO2S/c1-2-20-16(19)13-4-3-9-18(12-13)10-11-21-15-7-5-14(17)6-8-15/h5-8,13H,2-4,9-12H2,1H3
InChIKeyLNIREZWTOZQOPF-UHFFFAOYSA-N
XLogP3.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylate (CID 60669626) is ethyl 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CCSc2ccc(F)cc2)C1.
What is the InChIKey of ethyl 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylate?
The InChIKey is LNIREZWTOZQOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2S/c1-2-20-16(19)13-4-3-9-18(12-13)10-11-21-15-7-5-14(17)6-8-15/h5-8,13H,2-4,9-12H2,1H3.
What are the key properties of ethyl 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylate?
ethyl 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylate has a molecular weight of 311.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylate is sourced from PubChem (CID 60669626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).