3,4-bis(methylsulfanyl)piperazine-2,6-dione

C6H10N2O2S2 — CID 90109769

IUPAC3,4-bis(methylsulfanyl)piperazine-2,6-dione
SMILESCSC1C(=O)NC(=O)CN1SC
InChIInChI=1S/C6H10N2O2S2/c1-11-6-5(10)7-4(9)3-8(6)12-2/h6H,3H2,1-2H3,(H,7,9,10)
InChIKeyQSGNMCXCNZEWRB-UHFFFAOYSA-N
MW206.29 g/mol
LogP-0.09
Rot. Bonds2

About 3,4-bis(methylsulfanyl)piperazine-2,6-dione

3,4-bis(methylsulfanyl)piperazine-2,6-dione (PubChem CID 90109769) has the molecular formula C6H10N2O2S2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 3,4-bis(methylsulfanyl)piperazine-2,6-dione.

Molecular Properties

Compound Name3,4-bis(methylsulfanyl)piperazine-2,6-dione
PubChem CID90109769
Molecular FormulaC6H10N2O2S2
Molecular Weight206.29 g/mol
Exact Mass206.02
IUPAC Name3,4-bis(methylsulfanyl)piperazine-2,6-dione
SMILESCSC1C(=O)NC(=O)CN1SC
InChIInChI=1S/C6H10N2O2S2/c1-11-6-5(10)7-4(9)3-8(6)12-2/h6H,3H2,1-2H3,(H,7,9,10)
InChIKeyQSGNMCXCNZEWRB-UHFFFAOYSA-N
XLogP-0.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(methylsulfanyl)piperazine-2,6-dione?
The IUPAC name of 3,4-bis(methylsulfanyl)piperazine-2,6-dione (CID 90109769) is 3,4-bis(methylsulfanyl)piperazine-2,6-dione.
What is the SMILES notation for 3,4-bis(methylsulfanyl)piperazine-2,6-dione?
The canonical SMILES for 3,4-bis(methylsulfanyl)piperazine-2,6-dione is CSC1C(=O)NC(=O)CN1SC.
What is the InChIKey of 3,4-bis(methylsulfanyl)piperazine-2,6-dione?
The InChIKey is QSGNMCXCNZEWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2S2/c1-11-6-5(10)7-4(9)3-8(6)12-2/h6H,3H2,1-2H3,(H,7,9,10).
What are the key properties of 3,4-bis(methylsulfanyl)piperazine-2,6-dione?
3,4-bis(methylsulfanyl)piperazine-2,6-dione has a molecular weight of 206.29 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(methylsulfanyl)piperazine-2,6-dione is sourced from PubChem (CID 90109769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).