4-(2-benzylsulfanylacetyl)piperazine-2,6-dione

C13H14N2O3S — CID 66082954

IUPAC4-(2-benzylsulfanylacetyl)piperazine-2,6-dione
SMILESO=C1CN(C(=O)CSCc2ccccc2)CC(=O)N1
InChIInChI=1S/C13H14N2O3S/c16-11-6-15(7-12(17)14-11)13(18)9-19-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,16,17)
InChIKeyRJZNFZLSQPDRKE-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.40
Rot. Bonds4

About 4-(2-benzylsulfanylacetyl)piperazine-2,6-dione

4-(2-benzylsulfanylacetyl)piperazine-2,6-dione (PubChem CID 66082954) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-(2-benzylsulfanylacetyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-benzylsulfanylacetyl)piperazine-2,6-dione
PubChem CID66082954
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name4-(2-benzylsulfanylacetyl)piperazine-2,6-dione
SMILESO=C1CN(C(=O)CSCc2ccccc2)CC(=O)N1
InChIInChI=1S/C13H14N2O3S/c16-11-6-15(7-12(17)14-11)13(18)9-19-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,16,17)
InChIKeyRJZNFZLSQPDRKE-UHFFFAOYSA-N
XLogP0.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylsulfanylacetyl)piperazine-2,6-dione?
The IUPAC name of 4-(2-benzylsulfanylacetyl)piperazine-2,6-dione (CID 66082954) is 4-(2-benzylsulfanylacetyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(2-benzylsulfanylacetyl)piperazine-2,6-dione?
The canonical SMILES for 4-(2-benzylsulfanylacetyl)piperazine-2,6-dione is O=C1CN(C(=O)CSCc2ccccc2)CC(=O)N1.
What is the InChIKey of 4-(2-benzylsulfanylacetyl)piperazine-2,6-dione?
The InChIKey is RJZNFZLSQPDRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c16-11-6-15(7-12(17)14-11)13(18)9-19-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,16,17).
What are the key properties of 4-(2-benzylsulfanylacetyl)piperazine-2,6-dione?
4-(2-benzylsulfanylacetyl)piperazine-2,6-dione has a molecular weight of 278.33 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylsulfanylacetyl)piperazine-2,6-dione is sourced from PubChem (CID 66082954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).