2-ethylsulfanyl-3-methyl-1-piperazin-1-ylbutan-1-one;hydrochloride

C11H23ClN2OS — CID 119403905

IUPAC2-ethylsulfanyl-3-methyl-1-piperazin-1-ylbutan-1-one;hydrochloride
SMILESCCSC(C(=O)N1CCNCC1)C(C)C.Cl
InChIInChI=1S/C11H22N2OS.ClH/c1-4-15-10(9(2)3)11(14)13-7-5-12-6-8-13;/h9-10,12H,4-8H2,1-3H3;1H
InChIKeyJUBRLWORHKDEKV-UHFFFAOYSA-N
MW266.84 g/mol
LogP1.62
Rot. Bonds4

About 2-ethylsulfanyl-3-methyl-1-piperazin-1-ylbutan-1-one;hydrochloride

2-ethylsulfanyl-3-methyl-1-piperazin-1-ylbutan-1-one;hydrochloride (PubChem CID 119403905) has the molecular formula C11H23ClN2OS and a molecular weight of 266.84 g/mol. Its IUPAC name is 2-ethylsulfanyl-3-methyl-1-piperazin-1-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name2-ethylsulfanyl-3-methyl-1-piperazin-1-ylbutan-1-one;hydrochloride
PubChem CID119403905
Molecular FormulaC11H23ClN2OS
Molecular Weight266.84 g/mol
Exact Mass266.12
IUPAC Name2-ethylsulfanyl-3-methyl-1-piperazin-1-ylbutan-1-one;hydrochloride
SMILESCCSC(C(=O)N1CCNCC1)C(C)C.Cl
InChIInChI=1S/C11H22N2OS.ClH/c1-4-15-10(9(2)3)11(14)13-7-5-12-6-8-13;/h9-10,12H,4-8H2,1-3H3;1H
InChIKeyJUBRLWORHKDEKV-UHFFFAOYSA-N
XLogP1.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.84
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylbutan-2-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
CID 107754716
2-methyl-1-piperazin-1-ylhexan-1-one
CID 53216088
6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175335
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one;hydrochloride
CID 120804704
(2S)-2,3,3-trimethyl-1-piperazin-1-ylbutan-1-one
CID 59979591
2-[methyl(propyl)amino]-1-piperazin-1-ylpropan-1-one
CID 43271283
2-(dimethylamino)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 82508777
2-[ethyl(methyl)amino]-1-piperazin-1-ylpropan-1-one
CID 43263438
3,3,3-trifluoro-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119400450
2-methyl-1,3-di(piperazin-1-yl)propan-1-one
CID 82511421
2-[ethyl(2-hydroxyethyl)amino]-1-piperazin-1-ylpropan-1-one
CID 82041151
3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride
CID 119402338

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3-methyl-1-piperazin-1-ylbutan-1-one;hydrochloride?
The IUPAC name of 2-ethylsulfanyl-3-methyl-1-piperazin-1-ylbutan-1-one;hydrochloride (CID 119403905) is 2-ethylsulfanyl-3-methyl-1-piperazin-1-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 2-ethylsulfanyl-3-methyl-1-piperazin-1-ylbutan-1-one;hydrochloride?
The canonical SMILES for 2-ethylsulfanyl-3-methyl-1-piperazin-1-ylbutan-1-one;hydrochloride is CCSC(C(=O)N1CCNCC1)C(C)C.Cl.
What is the InChIKey of 2-ethylsulfanyl-3-methyl-1-piperazin-1-ylbutan-1-one;hydrochloride?
The InChIKey is JUBRLWORHKDEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS.ClH/c1-4-15-10(9(2)3)11(14)13-7-5-12-6-8-13;/h9-10,12H,4-8H2,1-3H3;1H.
What are the key properties of 2-ethylsulfanyl-3-methyl-1-piperazin-1-ylbutan-1-one;hydrochloride?
2-ethylsulfanyl-3-methyl-1-piperazin-1-ylbutan-1-one;hydrochloride has a molecular weight of 266.84 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3-methyl-1-piperazin-1-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 119403905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).