[4-(2-bromoethyl)piperazin-1-yl]-(1,1-dioxothian-2-yl)methanone

C12H21BrN2O3S — CID 113422485

IUPAC[4-(2-bromoethyl)piperazin-1-yl]-(1,1-dioxothian-2-yl)methanone
SMILESO=C(C1CCCCS1(=O)=O)N1CCN(CCBr)CC1
InChIInChI=1S/C12H21BrN2O3S/c13-4-5-14-6-8-15(9-7-14)12(16)11-3-1-2-10-19(11,17)18/h11H,1-10H2
InChIKeyLSLMPUBKOHPHLG-UHFFFAOYSA-N
MW353.28 g/mol
LogP0.49
Rot. Bonds3

About [4-(2-bromoethyl)piperazin-1-yl]-(1,1-dioxothian-2-yl)methanone

[4-(2-bromoethyl)piperazin-1-yl]-(1,1-dioxothian-2-yl)methanone (PubChem CID 113422485) has the molecular formula C12H21BrN2O3S and a molecular weight of 353.28 g/mol. Its IUPAC name is [4-(2-bromoethyl)piperazin-1-yl]-(1,1-dioxothian-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)piperazin-1-yl]-(1,1-dioxothian-2-yl)methanone
PubChem CID113422485
Molecular FormulaC12H21BrN2O3S
Molecular Weight353.28 g/mol
Exact Mass352.05
IUPAC Name[4-(2-bromoethyl)piperazin-1-yl]-(1,1-dioxothian-2-yl)methanone
SMILESO=C(C1CCCCS1(=O)=O)N1CCN(CCBr)CC1
InChIInChI=1S/C12H21BrN2O3S/c13-4-5-14-6-8-15(9-7-14)12(16)11-3-1-2-10-19(11,17)18/h11H,1-10H2
InChIKeyLSLMPUBKOHPHLG-UHFFFAOYSA-N
XLogP0.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,1-dioxothian-2-yl)-piperidin-1-ylmethanone
CID 104520379
1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone
CID 113421775
1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile
CID 113422070
(1,1-dioxothian-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224949
(1,1-dioxothian-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 104520424
(1,1-dioxothian-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 104520828
1-(1,1-dioxothiane-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 104517586
[4-(2-bromoethyl)piperazin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone
CID 114097199
(1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone
CID 104517859
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(thiolan-3-yl)methanone
CID 80666150
(1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635971
N-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104522278

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(1,1-dioxothian-2-yl)methanone?
The IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(1,1-dioxothian-2-yl)methanone (CID 113422485) is [4-(2-bromoethyl)piperazin-1-yl]-(1,1-dioxothian-2-yl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)piperazin-1-yl]-(1,1-dioxothian-2-yl)methanone?
The canonical SMILES for [4-(2-bromoethyl)piperazin-1-yl]-(1,1-dioxothian-2-yl)methanone is O=C(C1CCCCS1(=O)=O)N1CCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)piperazin-1-yl]-(1,1-dioxothian-2-yl)methanone?
The InChIKey is LSLMPUBKOHPHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O3S/c13-4-5-14-6-8-15(9-7-14)12(16)11-3-1-2-10-19(11,17)18/h11H,1-10H2.
What are the key properties of [4-(2-bromoethyl)piperazin-1-yl]-(1,1-dioxothian-2-yl)methanone?
[4-(2-bromoethyl)piperazin-1-yl]-(1,1-dioxothian-2-yl)methanone has a molecular weight of 353.28 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)piperazin-1-yl]-(1,1-dioxothian-2-yl)methanone is sourced from PubChem (CID 113422485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).