2-[(3-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C19H21FN2OS — CID 3235741

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSCc1cccc(F)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H21FN2OS/c20-17-6-4-5-16(13-17)14-24-15-19(23)22-11-9-21(10-12-22)18-7-2-1-3-8-18/h1-8,13H,9-12,14-15H2
InChIKeyIFGGFZJNRYBPEH-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.41
Rot. Bonds5

About 2-[(3-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[(3-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 3235741) has the molecular formula C19H21FN2OS and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID3235741
Molecular FormulaC19H21FN2OS
Molecular Weight344.46 g/mol
Exact Mass344.14
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSCc1cccc(F)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H21FN2OS/c20-17-6-4-5-16(13-17)14-24-15-19(23)22-11-9-21(10-12-22)18-7-2-1-3-8-18/h1-8,13H,9-12,14-15H2
InChIKeyIFGGFZJNRYBPEH-UHFFFAOYSA-N
XLogP3.41
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 3235741) is 2-[(3-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSCc1cccc(F)c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is IFGGFZJNRYBPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2OS/c20-17-6-4-5-16(13-17)14-24-15-19(23)22-11-9-21(10-12-22)18-7-2-1-3-8-18/h1-8,13H,9-12,14-15H2.
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(3-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 344.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3235741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).