1-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylsulfanylethanone

C18H19FN2OS — CID 808337

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19FN2OS/c19-15-6-8-16(9-7-15)20-10-12-21(13-11-20)18(22)14-23-17-4-2-1-3-5-17/h1-9H,10-14H2
InChIKeyPERAQUJWYBRRNM-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.27
Rot. Bonds4

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylsulfanylethanone

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylsulfanylethanone (PubChem CID 808337) has the molecular formula C18H19FN2OS and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylsulfanylethanone
PubChem CID808337
Molecular FormulaC18H19FN2OS
Molecular Weight330.43 g/mol
Exact Mass330.12
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19FN2OS/c19-15-6-8-16(9-7-15)20-10-12-21(13-11-20)18(22)14-23-17-4-2-1-3-5-17/h1-9H,10-14H2
InChIKeyPERAQUJWYBRRNM-UHFFFAOYSA-N
XLogP3.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylsulfanylethanone (CID 808337) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylsulfanylethanone is O=C(CSc1ccccc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is PERAQUJWYBRRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2OS/c19-15-6-8-16(9-7-15)20-10-12-21(13-11-20)18(22)14-23-17-4-2-1-3-5-17/h1-9H,10-14H2.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylsulfanylethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 330.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 808337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).