1-[(4-methylsulfanylcyclohexa-2,4-dien-1-yl)methyl]piperazine

C12H20N2S — CID 123289022

IUPAC1-[(4-methylsulfanylcyclohexa-2,4-dien-1-yl)methyl]piperazine
SMILESCSC1=CCC(CN2CCNCC2)C=C1
InChIInChI=1S/C12H20N2S/c1-15-12-4-2-11(3-5-12)10-14-8-6-13-7-9-14/h2,4-5,11,13H,3,6-10H2,1H3
InChIKeyKANXBOAXKLSHJD-UHFFFAOYSA-N
MW224.37 g/mol
LogP1.71
Rot. Bonds3

About 1-[(4-methylsulfanylcyclohexa-2,4-dien-1-yl)methyl]piperazine

1-[(4-methylsulfanylcyclohexa-2,4-dien-1-yl)methyl]piperazine (PubChem CID 123289022) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-[(4-methylsulfanylcyclohexa-2,4-dien-1-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(4-methylsulfanylcyclohexa-2,4-dien-1-yl)methyl]piperazine
PubChem CID123289022
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name1-[(4-methylsulfanylcyclohexa-2,4-dien-1-yl)methyl]piperazine
SMILESCSC1=CCC(CN2CCNCC2)C=C1
InChIInChI=1S/C12H20N2S/c1-15-12-4-2-11(3-5-12)10-14-8-6-13-7-9-14/h2,4-5,11,13H,3,6-10H2,1H3
InChIKeyKANXBOAXKLSHJD-UHFFFAOYSA-N
XLogP1.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylcyclohexa-2,4-dien-1-yl)methyl]piperazine?
The IUPAC name of 1-[(4-methylsulfanylcyclohexa-2,4-dien-1-yl)methyl]piperazine (CID 123289022) is 1-[(4-methylsulfanylcyclohexa-2,4-dien-1-yl)methyl]piperazine.
What is the SMILES notation for 1-[(4-methylsulfanylcyclohexa-2,4-dien-1-yl)methyl]piperazine?
The canonical SMILES for 1-[(4-methylsulfanylcyclohexa-2,4-dien-1-yl)methyl]piperazine is CSC1=CCC(CN2CCNCC2)C=C1.
What is the InChIKey of 1-[(4-methylsulfanylcyclohexa-2,4-dien-1-yl)methyl]piperazine?
The InChIKey is KANXBOAXKLSHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-15-12-4-2-11(3-5-12)10-14-8-6-13-7-9-14/h2,4-5,11,13H,3,6-10H2,1H3.
What are the key properties of 1-[(4-methylsulfanylcyclohexa-2,4-dien-1-yl)methyl]piperazine?
1-[(4-methylsulfanylcyclohexa-2,4-dien-1-yl)methyl]piperazine has a molecular weight of 224.37 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylcyclohexa-2,4-dien-1-yl)methyl]piperazine is sourced from PubChem (CID 123289022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).