1-[4-[4-(thian-4-yl)piperazin-1-yl]phenyl]ethanone

C17H24N2OS — CID 91833277

IUPAC1-[4-[4-(thian-4-yl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C3CCSCC3)CC2)cc1
InChIInChI=1S/C17H24N2OS/c1-14(20)15-2-4-16(5-3-15)18-8-10-19(11-9-18)17-6-12-21-13-7-17/h2-5,17H,6-13H2,1H3
InChIKeyPSKUWQOAACBJGO-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.91
Rot. Bonds3

About 1-[4-[4-(thian-4-yl)piperazin-1-yl]phenyl]ethanone

1-[4-[4-(thian-4-yl)piperazin-1-yl]phenyl]ethanone (PubChem CID 91833277) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-[4-[4-(thian-4-yl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(thian-4-yl)piperazin-1-yl]phenyl]ethanone
PubChem CID91833277
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name1-[4-[4-(thian-4-yl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C3CCSCC3)CC2)cc1
InChIInChI=1S/C17H24N2OS/c1-14(20)15-2-4-16(5-3-15)18-8-10-19(11-9-18)17-6-12-21-13-7-17/h2-5,17H,6-13H2,1H3
InChIKeyPSKUWQOAACBJGO-UHFFFAOYSA-N
XLogP2.91
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(thian-4-yl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(thian-4-yl)piperazin-1-yl]phenyl]ethanone (CID 91833277) is 1-[4-[4-(thian-4-yl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(thian-4-yl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(thian-4-yl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C3CCSCC3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(thian-4-yl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is PSKUWQOAACBJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-14(20)15-2-4-16(5-3-15)18-8-10-19(11-9-18)17-6-12-21-13-7-17/h2-5,17H,6-13H2,1H3.
What are the key properties of 1-[4-[4-(thian-4-yl)piperazin-1-yl]phenyl]ethanone?
1-[4-[4-(thian-4-yl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 304.46 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(thian-4-yl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 91833277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).