3-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one

C15H21FN2O2S — CID 43393828

IUPAC3-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCSc1ccccc1F)N1CCN(CCO)CC1
InChIInChI=1S/C15H21FN2O2S/c16-13-3-1-2-4-14(13)21-12-5-15(20)18-8-6-17(7-9-18)10-11-19/h1-4,19H,5-12H2
InChIKeyILLLTJYFEYOXRS-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.44
Rot. Bonds6

About 3-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one

3-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one (PubChem CID 43393828) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
PubChem CID43393828
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name3-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCSc1ccccc1F)N1CCN(CCO)CC1
InChIInChI=1S/C15H21FN2O2S/c16-13-3-1-2-4-14(13)21-12-5-15(20)18-8-6-17(7-9-18)10-11-19/h1-4,19H,5-12H2
InChIKeyILLLTJYFEYOXRS-UHFFFAOYSA-N
XLogP1.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one (CID 43393828) is 3-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one is O=C(CCSc1ccccc1F)N1CCN(CCO)CC1.
What is the InChIKey of 3-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one?
The InChIKey is ILLLTJYFEYOXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c16-13-3-1-2-4-14(13)21-12-5-15(20)18-8-6-17(7-9-18)10-11-19/h1-4,19H,5-12H2.
What are the key properties of 3-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one?
3-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one has a molecular weight of 312.41 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 43393828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).