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

C13H17ClN2OS — CID 107020823

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
SMILESCC(S)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H17ClN2OS/c1-10(18)13(17)16-7-5-15(6-8-16)12-4-2-3-11(14)9-12/h2-4,9-10,18H,5-8H2,1H3
InChIKeyPESHHLKHNAOPMB-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.31
Rot. Bonds2

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

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one (PubChem CID 107020823) 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-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
PubChem CID107020823
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
SMILESCC(S)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H17ClN2OS/c1-10(18)13(17)16-7-5-15(6-8-16)12-4-2-3-11(14)9-12/h2-4,9-10,18H,5-8H2,1H3
InChIKeyPESHHLKHNAOPMB-UHFFFAOYSA-N
XLogP2.31
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 39073793
1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione
CID 3394778
(2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 92984644
2-(3-chlorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2931302
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 38010558
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 34950568
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)propan-1-one
CID 40696539
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 3321756
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 51108233
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043128

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one (CID 107020823) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one is CC(S)C(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one?
The InChIKey is PESHHLKHNAOPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-10(18)13(17)16-7-5-15(6-8-16)12-4-2-3-11(14)9-12/h2-4,9-10,18H,5-8H2,1H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one has a molecular weight of 284.81 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 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-sulfanylpropan-1-one is sourced from PubChem (CID 107020823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).