3-butan-2-yl-1-(2-methylsulfanylcyclohexyl)piperazine

C15H30N2S — CID 114122790

IUPAC3-butan-2-yl-1-(2-methylsulfanylcyclohexyl)piperazine
SMILESCCC(C)C1CN(C2CCCCC2SC)CCN1
InChIInChI=1S/C15H30N2S/c1-4-12(2)13-11-17(10-9-16-13)14-7-5-6-8-15(14)18-3/h12-16H,4-11H2,1-3H3
InChIKeyGGCOYMKLWVOREF-UHFFFAOYSA-N
MW270.49 g/mol
LogP2.98
Rot. Bonds4

About 3-butan-2-yl-1-(2-methylsulfanylcyclohexyl)piperazine

3-butan-2-yl-1-(2-methylsulfanylcyclohexyl)piperazine (PubChem CID 114122790) has the molecular formula C15H30N2S and a molecular weight of 270.49 g/mol. Its IUPAC name is 3-butan-2-yl-1-(2-methylsulfanylcyclohexyl)piperazine.

Molecular Properties

Compound Name3-butan-2-yl-1-(2-methylsulfanylcyclohexyl)piperazine
PubChem CID114122790
Molecular FormulaC15H30N2S
Molecular Weight270.49 g/mol
Exact Mass270.21
IUPAC Name3-butan-2-yl-1-(2-methylsulfanylcyclohexyl)piperazine
SMILESCCC(C)C1CN(C2CCCCC2SC)CCN1
InChIInChI=1S/C15H30N2S/c1-4-12(2)13-11-17(10-9-16-13)14-7-5-6-8-15(14)18-3/h12-16H,4-11H2,1-3H3
InChIKeyGGCOYMKLWVOREF-UHFFFAOYSA-N
XLogP2.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.49
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(2-methylsulfanylcyclohexyl)piperazine?
The IUPAC name of 3-butan-2-yl-1-(2-methylsulfanylcyclohexyl)piperazine (CID 114122790) is 3-butan-2-yl-1-(2-methylsulfanylcyclohexyl)piperazine.
What is the SMILES notation for 3-butan-2-yl-1-(2-methylsulfanylcyclohexyl)piperazine?
The canonical SMILES for 3-butan-2-yl-1-(2-methylsulfanylcyclohexyl)piperazine is CCC(C)C1CN(C2CCCCC2SC)CCN1.
What is the InChIKey of 3-butan-2-yl-1-(2-methylsulfanylcyclohexyl)piperazine?
The InChIKey is GGCOYMKLWVOREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2S/c1-4-12(2)13-11-17(10-9-16-13)14-7-5-6-8-15(14)18-3/h12-16H,4-11H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-(2-methylsulfanylcyclohexyl)piperazine?
3-butan-2-yl-1-(2-methylsulfanylcyclohexyl)piperazine has a molecular weight of 270.49 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(2-methylsulfanylcyclohexyl)piperazine is sourced from PubChem (CID 114122790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).