2,5-dimethyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione

C6H8N2O2S4 — CID 122449282

IUPAC2,5-dimethyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione
SMILESCN1C(=O)C2N(C)C(=O)C1S2=S=S=S
InChIInChI=1S/C6H8N2O2S4/c1-7-3(9)6-8(2)4(10)5(7)14(6)13-12-11/h5-6H,1-2H3
InChIKeyMXXRJAZMHPWHPS-UHFFFAOYSA-N
MW268.41 g/mol
LogP-1.34
Rot. Bonds

About 2,5-dimethyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione

2,5-dimethyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione (PubChem CID 122449282) has the molecular formula C6H8N2O2S4 and a molecular weight of 268.41 g/mol. Its IUPAC name is 2,5-dimethyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione.

Molecular Properties

Compound Name2,5-dimethyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione
PubChem CID122449282
Molecular FormulaC6H8N2O2S4
Molecular Weight268.41 g/mol
Exact Mass267.95
IUPAC Name2,5-dimethyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione
SMILESCN1C(=O)C2N(C)C(=O)C1S2=S=S=S
InChIInChI=1S/C6H8N2O2S4/c1-7-3(9)6-8(2)4(10)5(7)14(6)13-12-11/h5-6H,1-2H3
InChIKeyMXXRJAZMHPWHPS-UHFFFAOYSA-N
XLogP-1.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 5-1.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,5-dimethyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione?
The IUPAC name of 2,5-dimethyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione (CID 122449282) is 2,5-dimethyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione.
What is the SMILES notation for 2,5-dimethyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione?
The canonical SMILES for 2,5-dimethyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione is CN1C(=O)C2N(C)C(=O)C1S2=S=S=S.
What is the InChIKey of 2,5-dimethyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione?
The InChIKey is MXXRJAZMHPWHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S4/c1-7-3(9)6-8(2)4(10)5(7)14(6)13-12-11/h5-6H,1-2H3.
What are the key properties of 2,5-dimethyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione?
2,5-dimethyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione has a molecular weight of 268.41 g/mol, XLogP of -1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-7-[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-7λ4-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione is sourced from PubChem (CID 122449282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).