5-(dithiolan-3-yl)-1-piperazin-1-ylpentan-1-one;hydrochloride

C12H23ClN2OS2 — CID 18358076

IUPAC5-(dithiolan-3-yl)-1-piperazin-1-ylpentan-1-one;hydrochloride
SMILESCl.O=C(CCCCC1CCSS1)N1CCNCC1
InChIInChI=1S/C12H22N2OS2.ClH/c15-12(14-8-6-13-7-9-14)4-2-1-3-11-5-10-16-17-11;/h11,13H,1-10H2;1H
InChIKeyZLPCUKVMODXJNV-UHFFFAOYSA-N
MW310.92 g/mol
LogP2.55
Rot. Bonds5

About 5-(dithiolan-3-yl)-1-piperazin-1-ylpentan-1-one;hydrochloride

5-(dithiolan-3-yl)-1-piperazin-1-ylpentan-1-one;hydrochloride (PubChem CID 18358076) has the molecular formula C12H23ClN2OS2 and a molecular weight of 310.92 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-1-piperazin-1-ylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-1-piperazin-1-ylpentan-1-one;hydrochloride
PubChem CID18358076
Molecular FormulaC12H23ClN2OS2
Molecular Weight310.92 g/mol
Exact Mass310.09
IUPAC Name5-(dithiolan-3-yl)-1-piperazin-1-ylpentan-1-one;hydrochloride
SMILESCl.O=C(CCCCC1CCSS1)N1CCNCC1
InChIInChI=1S/C12H22N2OS2.ClH/c15-12(14-8-6-13-7-9-14)4-2-1-3-11-5-10-16-17-11;/h11,13H,1-10H2;1H
InChIKeyZLPCUKVMODXJNV-UHFFFAOYSA-N
XLogP2.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.92
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-1-piperazin-1-ylpentan-1-one;hydrochloride?
The IUPAC name of 5-(dithiolan-3-yl)-1-piperazin-1-ylpentan-1-one;hydrochloride (CID 18358076) is 5-(dithiolan-3-yl)-1-piperazin-1-ylpentan-1-one;hydrochloride.
What is the SMILES notation for 5-(dithiolan-3-yl)-1-piperazin-1-ylpentan-1-one;hydrochloride?
The canonical SMILES for 5-(dithiolan-3-yl)-1-piperazin-1-ylpentan-1-one;hydrochloride is Cl.O=C(CCCCC1CCSS1)N1CCNCC1.
What is the InChIKey of 5-(dithiolan-3-yl)-1-piperazin-1-ylpentan-1-one;hydrochloride?
The InChIKey is ZLPCUKVMODXJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS2.ClH/c15-12(14-8-6-13-7-9-14)4-2-1-3-11-5-10-16-17-11;/h11,13H,1-10H2;1H.
What are the key properties of 5-(dithiolan-3-yl)-1-piperazin-1-ylpentan-1-one;hydrochloride?
5-(dithiolan-3-yl)-1-piperazin-1-ylpentan-1-one;hydrochloride has a molecular weight of 310.92 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-1-piperazin-1-ylpentan-1-one;hydrochloride is sourced from PubChem (CID 18358076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).