2-benzylsulfanyl-1-(4-phenylpiperazin-1-yl)ethanone

C19H22N2OS — CID 882075

IUPAC2-benzylsulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSCc1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H22N2OS/c22-19(16-23-15-17-7-3-1-4-8-17)21-13-11-20(12-14-21)18-9-5-2-6-10-18/h1-10H,11-16H2
InChIKeyZBVGHRCFDKJZBB-UHFFFAOYSA-N
MW326.47 g/mol
LogP3.27
Rot. Bonds5

About 2-benzylsulfanyl-1-(4-phenylpiperazin-1-yl)ethanone

2-benzylsulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 882075) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID882075
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name2-benzylsulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSCc1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H22N2OS/c22-19(16-23-15-17-7-3-1-4-8-17)21-13-11-20(12-14-21)18-9-5-2-6-10-18/h1-10H,11-16H2
InChIKeyZBVGHRCFDKJZBB-UHFFFAOYSA-N
XLogP3.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.27
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-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-benzylsulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (CID 882075) is 2-benzylsulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSCc1ccccc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is ZBVGHRCFDKJZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c22-19(16-23-15-17-7-3-1-4-8-17)21-13-11-20(12-14-21)18-9-5-2-6-10-18/h1-10H,11-16H2.
What are the key properties of 2-benzylsulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
2-benzylsulfanyl-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 326.47 g/mol, XLogP of 3.27, 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-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 882075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).