4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one

C11H22N2OS2 — CID 87177871

IUPAC4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one
SMILESCSSC(C)(C)CCC(=O)N1CCNCC1
InChIInChI=1S/C11H22N2OS2/c1-11(2,16-15-3)5-4-10(14)13-8-6-12-7-9-13/h12H,4-9H2,1-3H3
InChIKeyPZSDWEKDTOXAEG-UHFFFAOYSA-N
MW262.44 g/mol
LogP1.99
Rot. Bonds5

About 4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one

4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one (PubChem CID 87177871) has the molecular formula C11H22N2OS2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one.

Molecular Properties

Compound Name4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one
PubChem CID87177871
Molecular FormulaC11H22N2OS2
Molecular Weight262.44 g/mol
Exact Mass262.12
IUPAC Name4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one
SMILESCSSC(C)(C)CCC(=O)N1CCNCC1
InChIInChI=1S/C11H22N2OS2/c1-11(2,16-15-3)5-4-10(14)13-8-6-12-7-9-13/h12H,4-9H2,1-3H3
InChIKeyPZSDWEKDTOXAEG-UHFFFAOYSA-N
XLogP1.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-methyl-4-(methyldisulfanyl)pentanoyl]piperazine-1-carboxylate;4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one;hydrochloride
CID 160716648
4-methyl-4-(methyldisulfanyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]pentan-1-one
CID 154504160
1-piperazin-1-ylbutan-1-one;hydrochloride
CID 67460380
1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one
CID 119418751
1,10-di(piperazin-1-yl)decane-1,10-dione
CID 19981244
1-[4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-4-methyl-4-(methyldisulfanyl)pentan-1-one;tert-butyl 4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazine-1-carboxylate;[6-(hydroxymethyl)-4-(3-piperazin-1-ylpropyl)-2-pyridinyl]methanol;hydrochloride
CID 160891752
1-(4-methylsulfanylpiperidin-1-yl)-3-piperidin-4-ylpropan-1-one
CID 114236984
4-methyl-1-piperazin-1-ylpentan-1-one
CID 20596588
1-piperazin-1-yl-3-propan-2-ylsulfanylpropan-1-one
CID 62544723
4-(1,4-diazepan-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61405418
4,4-dimethyl-1-(3-methylpiperazin-1-yl)pentan-1-one;hydrochloride
CID 119580889
1-piperazin-1-ylpentadecan-1-one
CID 126705881

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one?
The IUPAC name of 4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one (CID 87177871) is 4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one.
What is the SMILES notation for 4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one?
The canonical SMILES for 4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one is CSSC(C)(C)CCC(=O)N1CCNCC1.
What is the InChIKey of 4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one?
The InChIKey is PZSDWEKDTOXAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS2/c1-11(2,16-15-3)5-4-10(14)13-8-6-12-7-9-13/h12H,4-9H2,1-3H3.
What are the key properties of 4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one?
4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one has a molecular weight of 262.44 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one is sourced from PubChem (CID 87177871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).