1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone

C16H21ClN2O3S2 — CID 120739386

IUPAC1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone
SMILESO=C(CSC1CCS(=O)(=O)C1)N1CCNCC1c1ccccc1Cl
InChIInChI=1S/C16H21ClN2O3S2/c17-14-4-2-1-3-13(14)15-9-18-6-7-19(15)16(20)10-23-12-5-8-24(21,22)11-12/h1-4,12,15,18H,5-11H2
InChIKeyZKUMILBKUMPCDW-UHFFFAOYSA-N
MW388.94 g/mol
LogP1.73
Rot. Bonds4

About 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone

1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone (PubChem CID 120739386) has the molecular formula C16H21ClN2O3S2 and a molecular weight of 388.94 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone
PubChem CID120739386
Molecular FormulaC16H21ClN2O3S2
Molecular Weight388.94 g/mol
Exact Mass388.07
IUPAC Name1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone
SMILESO=C(CSC1CCS(=O)(=O)C1)N1CCNCC1c1ccccc1Cl
InChIInChI=1S/C16H21ClN2O3S2/c17-14-4-2-1-3-13(14)15-9-18-6-7-19(15)16(20)10-23-12-5-8-24(21,22)11-12/h1-4,12,15,18H,5-11H2
InChIKeyZKUMILBKUMPCDW-UHFFFAOYSA-N
XLogP1.73
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanone;hydrochloride
CID 120738462
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride
CID 120739005
[2-(2-chlorophenyl)piperazin-1-yl]-cyclopentylmethanone
CID 120739912
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 120739225
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120739374
N-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 120739448
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 120739908
N-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzamide;hydrochloride
CID 120739011
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 120739904
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone
CID 120738860
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-ethoxypropan-1-one
CID 120738227
1-[2-(2-chlorophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
CID 120739229

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone?
The IUPAC name of 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone (CID 120739386) is 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone.
What is the SMILES notation for 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone?
The canonical SMILES for 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone is O=C(CSC1CCS(=O)(=O)C1)N1CCNCC1c1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone?
The InChIKey is ZKUMILBKUMPCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3S2/c17-14-4-2-1-3-13(14)15-9-18-6-7-19(15)16(20)10-23-12-5-8-24(21,22)11-12/h1-4,12,15,18H,5-11H2.
What are the key properties of 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone?
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone has a molecular weight of 388.94 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone is sourced from PubChem (CID 120739386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).