2-(3-methylbutylsulfanyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride

C12H25ClN2OS — CID 119472598

IUPAC2-(3-methylbutylsulfanyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCC(C)CCSCC(=O)N1CCNCC1C.Cl
InChIInChI=1S/C12H24N2OS.ClH/c1-10(2)4-7-16-9-12(15)14-6-5-13-8-11(14)3;/h10-11,13H,4-9H2,1-3H3;1H
InChIKeyMCUUDJXHZNRWBA-UHFFFAOYSA-N
MW280.86 g/mol
LogP2.01
Rot. Bonds5

About 2-(3-methylbutylsulfanyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride

2-(3-methylbutylsulfanyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 119472598) has the molecular formula C12H25ClN2OS and a molecular weight of 280.86 g/mol. Its IUPAC name is 2-(3-methylbutylsulfanyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3-methylbutylsulfanyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
PubChem CID119472598
Molecular FormulaC12H25ClN2OS
Molecular Weight280.86 g/mol
Exact Mass280.14
IUPAC Name2-(3-methylbutylsulfanyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCC(C)CCSCC(=O)N1CCNCC1C.Cl
InChIInChI=1S/C12H24N2OS.ClH/c1-10(2)4-7-16-9-12(15)14-6-5-13-8-11(14)3;/h10-11,13H,4-9H2,1-3H3;1H
InChIKeyMCUUDJXHZNRWBA-UHFFFAOYSA-N
XLogP2.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.86
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1-morpholin-4-ylethanone
CID 119473244
1-(2-methylpiperazin-1-yl)propan-1-one
CID 10820824
3-amino-1-(2-methylpiperazin-1-yl)butan-1-one
CID 128919979
3,4-dimethyl-1-(2-methylpiperazin-1-yl)pentan-1-one
CID 119473625
1-(2-methylpiperazin-1-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 119470224
1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
CID 119472660
2-ethylsulfonyl-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119472127
3,3,3-trifluoro-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119471832
2-butylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119471231
2-(dimethylamino)-1-(2-methylpiperazin-1-yl)ethanone
CID 79001882
1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride
CID 119473497
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119472075

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfanyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-(3-methylbutylsulfanyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride (CID 119472598) is 2-(3-methylbutylsulfanyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(3-methylbutylsulfanyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(3-methylbutylsulfanyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride is CC(C)CCSCC(=O)N1CCNCC1C.Cl.
What is the InChIKey of 2-(3-methylbutylsulfanyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride?
The InChIKey is MCUUDJXHZNRWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS.ClH/c1-10(2)4-7-16-9-12(15)14-6-5-13-8-11(14)3;/h10-11,13H,4-9H2,1-3H3;1H.
What are the key properties of 2-(3-methylbutylsulfanyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride?
2-(3-methylbutylsulfanyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 280.86 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfanyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 119472598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).