2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride

C13H18BrClN2OS — CID 119403732

IUPAC2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCC(Sc1ccc(Br)cc1)C(=O)N1CCNCC1.Cl
InChIInChI=1S/C13H17BrN2OS.ClH/c1-10(13(17)16-8-6-15-7-9-16)18-12-4-2-11(14)3-5-12;/h2-5,10,15H,6-9H2,1H3;1H
InChIKeyCLAWDOPBALNFHN-UHFFFAOYSA-N
MW365.72 g/mol
LogP2.78
Rot. Bonds3

About 2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride

2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride (PubChem CID 119403732) has the molecular formula C13H18BrClN2OS and a molecular weight of 365.72 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride
PubChem CID119403732
Molecular FormulaC13H18BrClN2OS
Molecular Weight365.72 g/mol
Exact Mass364.00
IUPAC Name2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCC(Sc1ccc(Br)cc1)C(=O)N1CCNCC1.Cl
InChIInChI=1S/C13H17BrN2OS.ClH/c1-10(13(17)16-8-6-15-7-9-16)18-12-4-2-11(14)3-5-12;/h2-5,10,15H,6-9H2,1H3;1H
InChIKeyCLAWDOPBALNFHN-UHFFFAOYSA-N
XLogP2.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.72
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119639245
2-(4-bromophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119449060
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one
CID 78898430
(2S)-2-(4-bromophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 7785377
1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119355195
2-(4-bromophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
CID 56572168
3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one
CID 82095106
(2R)-2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 39074926
(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148
(2R)-2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 785177
2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one
CID 119417993
2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one
CID 119418410

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride (CID 119403732) is 2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride is CC(Sc1ccc(Br)cc1)C(=O)N1CCNCC1.Cl.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride?
The InChIKey is CLAWDOPBALNFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS.ClH/c1-10(13(17)16-8-6-15-7-9-16)18-12-4-2-11(14)3-5-12;/h2-5,10,15H,6-9H2,1H3;1H.
What are the key properties of 2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride?
2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride has a molecular weight of 365.72 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 119403732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).