1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonylpiperazine

C11H24N2O2S2 — CID 84590617

IUPAC1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonylpiperazine
SMILESCC(C)CSCCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H24N2O2S2/c1-11(2)10-16-9-8-12-4-6-13(7-5-12)17(3,14)15/h11H,4-10H2,1-3H3
InChIKeyLQNLFWWXVKTHSG-UHFFFAOYSA-N
MW280.46 g/mol
LogP0.95
Rot. Bonds6

About 1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonylpiperazine

1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonylpiperazine (PubChem CID 84590617) has the molecular formula C11H24N2O2S2 and a molecular weight of 280.46 g/mol. Its IUPAC name is 1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonylpiperazine
PubChem CID84590617
Molecular FormulaC11H24N2O2S2
Molecular Weight280.46 g/mol
Exact Mass280.13
IUPAC Name1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonylpiperazine
SMILESCC(C)CSCCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H24N2O2S2/c1-11(2)10-16-9-8-12-4-6-13(7-5-12)17(3,14)15/h11H,4-10H2,1-3H3
InChIKeyLQNLFWWXVKTHSG-UHFFFAOYSA-N
XLogP0.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonylpiperazine (CID 84590617) is 1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonylpiperazine is CC(C)CSCCN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonylpiperazine?
The InChIKey is LQNLFWWXVKTHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2S2/c1-11(2)10-16-9-8-12-4-6-13(7-5-12)17(3,14)15/h11H,4-10H2,1-3H3.
What are the key properties of 1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonylpiperazine?
1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonylpiperazine has a molecular weight of 280.46 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropylsulfanyl)ethyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 84590617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).