1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone

C13H17ClN2OS — CID 134059598

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H17ClN2OS/c1-18-10-13(17)16-7-5-15(6-8-16)12-4-2-3-11(14)9-12/h2-4,9H,5-8,10H2,1H3
InChIKeyCFYZYASOHRXJNO-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.35
Rot. Bonds3

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone (PubChem CID 134059598) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
PubChem CID134059598
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H17ClN2OS/c1-18-10-13(17)16-7-5-15(6-8-16)12-4-2-3-11(14)9-12/h2-4,9H,5-8,10H2,1H3
InChIKeyCFYZYASOHRXJNO-UHFFFAOYSA-N
XLogP2.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 55345654
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone
CID 126180006
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 8809778
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 51108233
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-hydroxypentan-1-one
CID 79016503
(3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 7317261
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 2197758
(2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104906806
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone (CID 134059598) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone?
The InChIKey is CFYZYASOHRXJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-18-10-13(17)16-7-5-15(6-8-16)12-4-2-3-11(14)9-12/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone has a molecular weight of 284.81 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 134059598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).