2-(3-methylbutan-2-ylsulfanyl)-1-piperazin-1-ylpropan-1-one

C12H24N2OS — CID 107754716

IUPAC2-(3-methylbutan-2-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
SMILESCC(SC(C)C(C)C)C(=O)N1CCNCC1
InChIInChI=1S/C12H24N2OS/c1-9(2)10(3)16-11(4)12(15)14-7-5-13-6-8-14/h9-11,13H,5-8H2,1-4H3
InChIKeyMSRCSKUVUNGALJ-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.58
Rot. Bonds4

About 2-(3-methylbutan-2-ylsulfanyl)-1-piperazin-1-ylpropan-1-one

2-(3-methylbutan-2-ylsulfanyl)-1-piperazin-1-ylpropan-1-one (PubChem CID 107754716) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 2-(3-methylbutan-2-ylsulfanyl)-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(3-methylbutan-2-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
PubChem CID107754716
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name2-(3-methylbutan-2-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
SMILESCC(SC(C)C(C)C)C(=O)N1CCNCC1
InChIInChI=1S/C12H24N2OS/c1-9(2)10(3)16-11(4)12(15)14-7-5-13-6-8-14/h9-11,13H,5-8H2,1-4H3
InChIKeyMSRCSKUVUNGALJ-UHFFFAOYSA-N
XLogP1.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2,3,3-trimethyl-1-piperazin-1-ylbutan-1-one
CID 59979591
2-ethylsulfanyl-3-methyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403905
(2S)-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 96537581
2-(dimethylamino)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 82508777
2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119403732
3,3,3-trifluoro-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119400450
3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride
CID 119402338
1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride
CID 119415773
2-(3-methylbutan-2-ylsulfinyl)-1-piperazin-1-ylpropan-1-one
CID 112741787
2,3-dimethyl-1-morpholin-4-yl-4-piperazin-1-ylbutane-1,4-dione
CID 173096762
2-methyl-1,3-di(piperazin-1-yl)propan-1-one
CID 82511421
piperazin-1-yl-(1-propan-2-ylsulfanylcyclopentyl)methanone
CID 82511997

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutan-2-ylsulfanyl)-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 2-(3-methylbutan-2-ylsulfanyl)-1-piperazin-1-ylpropan-1-one (CID 107754716) is 2-(3-methylbutan-2-ylsulfanyl)-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 2-(3-methylbutan-2-ylsulfanyl)-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 2-(3-methylbutan-2-ylsulfanyl)-1-piperazin-1-ylpropan-1-one is CC(SC(C)C(C)C)C(=O)N1CCNCC1.
What is the InChIKey of 2-(3-methylbutan-2-ylsulfanyl)-1-piperazin-1-ylpropan-1-one?
The InChIKey is MSRCSKUVUNGALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-9(2)10(3)16-11(4)12(15)14-7-5-13-6-8-14/h9-11,13H,5-8H2,1-4H3.
What are the key properties of 2-(3-methylbutan-2-ylsulfanyl)-1-piperazin-1-ylpropan-1-one?
2-(3-methylbutan-2-ylsulfanyl)-1-piperazin-1-ylpropan-1-one has a molecular weight of 244.40 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutan-2-ylsulfanyl)-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 107754716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).