2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone

C17H24N2O3S2 — CID 8620858

IUPAC2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H24N2O3S2/c20-17(13-23-12-15-4-2-1-3-5-15)19-9-7-18(8-10-19)16-6-11-24(21,22)14-16/h1-5,16H,6-14H2/t16-/m1/s1
InChIKeyIXJPPNMYEOIUGF-MRXNPFEDSA-N
MW368.52 g/mol
LogP1.25
Rot. Bonds5

About 2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone

2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone (PubChem CID 8620858) has the molecular formula C17H24N2O3S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
PubChem CID8620858
Molecular FormulaC17H24N2O3S2
Molecular Weight368.52 g/mol
Exact Mass368.12
IUPAC Name2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H24N2O3S2/c20-17(13-23-12-15-4-2-1-3-5-15)19-9-7-18(8-10-19)16-6-11-24(21,22)14-16/h1-5,16H,6-14H2/t16-/m1/s1
InChIKeyIXJPPNMYEOIUGF-MRXNPFEDSA-N
XLogP1.25
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 24664554
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 85026741
4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 9284168
2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 24657146
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 25498955
(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 134033946
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 84855092
2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 60594601
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 85026674
1-(4-cyclopropylpiperazin-1-yl)-3-phenylpropan-1-one
CID 110708530
1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 30282295
5-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 25495064

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone (CID 8620858) is 2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone is O=C(CSCc1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone?
The InChIKey is IXJPPNMYEOIUGF-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H24N2O3S2/c20-17(13-23-12-15-4-2-1-3-5-15)19-9-7-18(8-10-19)16-6-11-24(21,22)14-16/h1-5,16H,6-14H2/t16-/m1/s1.
What are the key properties of 2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone?
2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone has a molecular weight of 368.52 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 8620858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).