2-ethyl-1-methyl-4-(4-methylsulfanylpyrrolidin-3-yl)piperazine

C12H25N3S — CID 82760088

IUPAC2-ethyl-1-methyl-4-(4-methylsulfanylpyrrolidin-3-yl)piperazine
SMILESCCC1CN(C2CNCC2SC)CCN1C
InChIInChI=1S/C12H25N3S/c1-4-10-9-15(6-5-14(10)2)11-7-13-8-12(11)16-3/h10-13H,4-9H2,1-3H3
InChIKeyBTCCVMPVEMIRHD-UHFFFAOYSA-N
MW243.42 g/mol
LogP0.72
Rot. Bonds3

About 2-ethyl-1-methyl-4-(4-methylsulfanylpyrrolidin-3-yl)piperazine

2-ethyl-1-methyl-4-(4-methylsulfanylpyrrolidin-3-yl)piperazine (PubChem CID 82760088) has the molecular formula C12H25N3S and a molecular weight of 243.42 g/mol. Its IUPAC name is 2-ethyl-1-methyl-4-(4-methylsulfanylpyrrolidin-3-yl)piperazine.

Molecular Properties

Compound Name2-ethyl-1-methyl-4-(4-methylsulfanylpyrrolidin-3-yl)piperazine
PubChem CID82760088
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC Name2-ethyl-1-methyl-4-(4-methylsulfanylpyrrolidin-3-yl)piperazine
SMILESCCC1CN(C2CNCC2SC)CCN1C
InChIInChI=1S/C12H25N3S/c1-4-10-9-15(6-5-14(10)2)11-7-13-8-12(11)16-3/h10-13H,4-9H2,1-3H3
InChIKeyBTCCVMPVEMIRHD-UHFFFAOYSA-N
XLogP0.72
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methyl-4-(4-methylsulfanylpyrrolidin-3-yl)piperazine?
The IUPAC name of 2-ethyl-1-methyl-4-(4-methylsulfanylpyrrolidin-3-yl)piperazine (CID 82760088) is 2-ethyl-1-methyl-4-(4-methylsulfanylpyrrolidin-3-yl)piperazine.
What is the SMILES notation for 2-ethyl-1-methyl-4-(4-methylsulfanylpyrrolidin-3-yl)piperazine?
The canonical SMILES for 2-ethyl-1-methyl-4-(4-methylsulfanylpyrrolidin-3-yl)piperazine is CCC1CN(C2CNCC2SC)CCN1C.
What is the InChIKey of 2-ethyl-1-methyl-4-(4-methylsulfanylpyrrolidin-3-yl)piperazine?
The InChIKey is BTCCVMPVEMIRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-4-10-9-15(6-5-14(10)2)11-7-13-8-12(11)16-3/h10-13H,4-9H2,1-3H3.
What are the key properties of 2-ethyl-1-methyl-4-(4-methylsulfanylpyrrolidin-3-yl)piperazine?
2-ethyl-1-methyl-4-(4-methylsulfanylpyrrolidin-3-yl)piperazine has a molecular weight of 243.42 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-4-(4-methylsulfanylpyrrolidin-3-yl)piperazine is sourced from PubChem (CID 82760088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).