2-amino-3-methylsulfanyl-1-piperazin-1-ylpropan-1-one

C8H17N3OS — CID 82506609

IUPAC2-amino-3-methylsulfanyl-1-piperazin-1-ylpropan-1-one
SMILESCSCC(N)C(=O)N1CCNCC1
InChIInChI=1S/C8H17N3OS/c1-13-6-7(9)8(12)11-4-2-10-3-5-11/h7,10H,2-6,9H2,1H3
InChIKeyXPLBGXJGPQELMC-UHFFFAOYSA-N
MW203.31 g/mol
LogP-0.89
Rot. Bonds3

About 2-amino-3-methylsulfanyl-1-piperazin-1-ylpropan-1-one

2-amino-3-methylsulfanyl-1-piperazin-1-ylpropan-1-one (PubChem CID 82506609) has the molecular formula C8H17N3OS and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-amino-3-methylsulfanyl-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-amino-3-methylsulfanyl-1-piperazin-1-ylpropan-1-one
PubChem CID82506609
Molecular FormulaC8H17N3OS
Molecular Weight203.31 g/mol
Exact Mass203.11
IUPAC Name2-amino-3-methylsulfanyl-1-piperazin-1-ylpropan-1-one
SMILESCSCC(N)C(=O)N1CCNCC1
InChIInChI=1S/C8H17N3OS/c1-13-6-7(9)8(12)11-4-2-10-3-5-11/h7,10H,2-6,9H2,1H3
InChIKeyXPLBGXJGPQELMC-UHFFFAOYSA-N
XLogP-0.89
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylsulfanyl-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 2-amino-3-methylsulfanyl-1-piperazin-1-ylpropan-1-one (CID 82506609) is 2-amino-3-methylsulfanyl-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 2-amino-3-methylsulfanyl-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 2-amino-3-methylsulfanyl-1-piperazin-1-ylpropan-1-one is CSCC(N)C(=O)N1CCNCC1.
What is the InChIKey of 2-amino-3-methylsulfanyl-1-piperazin-1-ylpropan-1-one?
The InChIKey is XPLBGXJGPQELMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3OS/c1-13-6-7(9)8(12)11-4-2-10-3-5-11/h7,10H,2-6,9H2,1H3.
What are the key properties of 2-amino-3-methylsulfanyl-1-piperazin-1-ylpropan-1-one?
2-amino-3-methylsulfanyl-1-piperazin-1-ylpropan-1-one has a molecular weight of 203.31 g/mol, XLogP of -0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylsulfanyl-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 82506609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).