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

C15H21FN2O2S — CID 12679860

IUPACethyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCSc2ccc(F)cc2)CC1
InChIInChI=1S/C15H21FN2O2S/c1-2-20-15(19)18-9-7-17(8-10-18)11-12-21-14-5-3-13(16)4-6-14/h3-6H,2,7-12H2,1H3
InChIKeyUWNVQMGEZQURLH-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.69
Rot. Bonds5

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

ethyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperazine-1-carboxylate (PubChem CID 12679860) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperazine-1-carboxylate
PubChem CID12679860
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Nameethyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCSc2ccc(F)cc2)CC1
InChIInChI=1S/C15H21FN2O2S/c1-2-20-15(19)18-9-7-17(8-10-18)11-12-21-14-5-3-13(16)4-6-14/h3-6H,2,7-12H2,1H3
InChIKeyUWNVQMGEZQURLH-UHFFFAOYSA-N
XLogP2.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 655915
2-[(4-Fluorophenyl)sulfanyl]-1-morpholino-1-ethanone
CID 1486398
2-Phenylsulfanyl-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 6468301
1-Piperazinecarboxylic acid, 4-(2-(phenylsulfinyl)ethyl)-, ethyl ester, monohydrochloride
CID 3042247
Ethyl 4-(2-phenylthioacetyl)piperazinecarboxylate
CID 675022
Ethyl 4-[3-(phenylsulfanyl)propanoyl]-1-piperazinecarboxylate
CID 883079
Tert-butyl 4-(4-fluorophenyl)sulfanylcarbothioylpiperazine-1-carboxylate
CID 168283184
2-Morpholin-4-ylethyl 2-(4-fluorophenyl)sulfanylacetate
CID 2469421
1-(4-Methylpiperazin-1-yl)-3-(phenylsulfanyl)propan-1-one
CID 7369393
Ethyl 4-[(3S4R)-4-(4-fluorobenzenesulfonyl)-11-dioxo-1lambda6-thiolan-3-YL]piperazine-1-carboxylate
CID 25763229
2-(4-Fluorophenyl)sulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 45505215
Ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate
CID 3042248

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperazine-1-carboxylate (CID 12679860) is ethyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCSc2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperazine-1-carboxylate?
The InChIKey is UWNVQMGEZQURLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c1-2-20-15(19)18-9-7-17(8-10-18)11-12-21-14-5-3-13(16)4-6-14/h3-6H,2,7-12H2,1H3.
What are the key properties of ethyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperazine-1-carboxylate?
ethyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperazine-1-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperazine-1-carboxylate is sourced from PubChem (CID 12679860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).