2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C16H21FN2O3S2 — CID 9207349

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CS[C@H]1CCS(=O)(=O)C1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H21FN2O3S2/c17-13-1-3-14(4-2-13)18-6-8-19(9-7-18)16(20)11-23-15-5-10-24(21,22)12-15/h1-4,15H,5-12H2/t15-/m0/s1
InChIKeyHBKXCSCQRJKRDG-HNNXBMFYSA-N
MW372.49 g/mol
LogP1.39
Rot. Bonds4

About 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 9207349) has the molecular formula C16H21FN2O3S2 and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID9207349
Molecular FormulaC16H21FN2O3S2
Molecular Weight372.49 g/mol
Exact Mass372.10
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CS[C@H]1CCS(=O)(=O)C1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H21FN2O3S2/c17-13-1-3-14(4-2-13)18-6-8-19(9-7-18)16(20)11-23-15-5-10-24(21,22)12-15/h1-4,15H,5-12H2/t15-/m0/s1
InChIKeyHBKXCSCQRJKRDG-HNNXBMFYSA-N
XLogP1.39
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea
CID 51717134
1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone
CID 95572289
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 7304650
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119827516
N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111045921
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
2-(1,1-dioxothiolan-3-yl)sulfanyl-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461209
3-cyclohexyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 898320
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolidine-3,5-dione
CID 110703473
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolidin-2-yl)ethanone
CID 110853309
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668141
3-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 119169710

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 9207349) is 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is O=C(CS[C@H]1CCS(=O)(=O)C1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is HBKXCSCQRJKRDG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21FN2O3S2/c17-13-1-3-14(4-2-13)18-6-8-19(9-7-18)16(20)11-23-15-5-10-24(21,22)12-15/h1-4,15H,5-12H2/t15-/m0/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 372.49 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 9207349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).