2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C19H21FN2OS — CID 807803

IUPAC2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21FN2OS/c20-17-6-8-18(9-7-17)21-10-12-22(13-11-21)19(23)15-24-14-16-4-2-1-3-5-16/h1-9H,10-15H2
InChIKeyHHKFMDNLCBZDJS-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.41
Rot. Bonds5

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

2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 807803) has the molecular formula C19H21FN2OS and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID807803
Molecular FormulaC19H21FN2OS
Molecular Weight344.46 g/mol
Exact Mass344.14
IUPAC Name2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21FN2OS/c20-17-6-8-18(9-7-17)21-10-12-22(13-11-21)19(23)15-24-14-16-4-2-1-3-5-16/h1-9H,10-15H2
InChIKeyHHKFMDNLCBZDJS-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-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 807803) is 2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is O=C(CSCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is HHKFMDNLCBZDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2OS/c20-17-6-8-18(9-7-17)21-10-12-22(13-11-21)19(23)15-24-14-16-4-2-1-3-5-16/h1-9H,10-15H2.
What are the key properties of 2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-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-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 807803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).