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

C14H20N2OS — CID 163789596

IUPAC1-[4-[4-(1-sulfanylethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(C(C)S)cc2)CC1
InChIInChI=1S/C14H20N2OS/c1-11(18)13-3-5-14(6-4-13)16-9-7-15(8-10-16)12(2)17/h3-6,11,18H,7-10H2,1-2H3
InChIKeyMVNDLBMRTOULEY-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.35
Rot. Bonds2

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

1-[4-[4-(1-sulfanylethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 163789596) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-[4-[4-(1-sulfanylethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(1-sulfanylethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID163789596
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-[4-[4-(1-sulfanylethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(C(C)S)cc2)CC1
InChIInChI=1S/C14H20N2OS/c1-11(18)13-3-5-14(6-4-13)16-9-7-15(8-10-16)12(2)17/h3-6,11,18H,7-10H2,1-2H3
InChIKeyMVNDLBMRTOULEY-UHFFFAOYSA-N
XLogP2.35
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
CID 43284244
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-propan-2-ylbenzamide
CID 110369681
N,N-dimethyl-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 138530380
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one
CID 107022223
1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
CID 20590526
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
[4-(4-acetylpiperazin-1-yl)phenyl] thiohypochlorite
CID 143497472
(2R)-2-(4-acetylpiperazin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 9276559
1-(4-acetylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508298
2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 15786018
N-tert-butyl-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113110405
[4-(4-chlorophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 2169854

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-sulfanylethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(1-sulfanylethyl)phenyl]piperazin-1-yl]ethanone (CID 163789596) is 1-[4-[4-(1-sulfanylethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(1-sulfanylethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(1-sulfanylethyl)phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(C(C)S)cc2)CC1.
What is the InChIKey of 1-[4-[4-(1-sulfanylethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is MVNDLBMRTOULEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-11(18)13-3-5-14(6-4-13)16-9-7-15(8-10-16)12(2)17/h3-6,11,18H,7-10H2,1-2H3.
What are the key properties of 1-[4-[4-(1-sulfanylethyl)phenyl]piperazin-1-yl]ethanone?
1-[4-[4-(1-sulfanylethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 264.39 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-sulfanylethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 163789596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).