8-methyl-7,8λ4-dithia-3,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraene

C6H6N2S2 — CID 57105767

IUPAC8-methyl-7,8λ4-dithia-3,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraene
SMILESCS1=Nc2cnccc2S1
InChIInChI=1S/C6H6N2S2/c1-10-8-5-4-7-3-2-6(5)9-10/h2-4H,1H3
InChIKeyATIBPGKJVUIILA-UHFFFAOYSA-N
MW170.26 g/mol
LogP2.17
Rot. Bonds

About 8-methyl-7,8λ4-dithia-3,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraene

8-methyl-7,8λ4-dithia-3,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraene (PubChem CID 57105767) has the molecular formula C6H6N2S2 and a molecular weight of 170.26 g/mol. Its IUPAC name is 8-methyl-7,8λ4-dithia-3,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraene.

Molecular Properties

Compound Name8-methyl-7,8λ4-dithia-3,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraene
PubChem CID57105767
Molecular FormulaC6H6N2S2
Molecular Weight170.26 g/mol
Exact Mass170.00
IUPAC Name8-methyl-7,8λ4-dithia-3,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraene
SMILESCS1=Nc2cnccc2S1
InChIInChI=1S/C6H6N2S2/c1-10-8-5-4-7-3-2-6(5)9-10/h2-4H,1H3
InChIKeyATIBPGKJVUIILA-UHFFFAOYSA-N
XLogP2.17
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-7,8λ4-dithia-3,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraene?
The IUPAC name of 8-methyl-7,8λ4-dithia-3,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraene (CID 57105767) is 8-methyl-7,8λ4-dithia-3,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraene.
What is the SMILES notation for 8-methyl-7,8λ4-dithia-3,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraene?
The canonical SMILES for 8-methyl-7,8λ4-dithia-3,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraene is CS1=Nc2cnccc2S1.
What is the InChIKey of 8-methyl-7,8λ4-dithia-3,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraene?
The InChIKey is ATIBPGKJVUIILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2S2/c1-10-8-5-4-7-3-2-6(5)9-10/h2-4H,1H3.
What are the key properties of 8-methyl-7,8λ4-dithia-3,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraene?
8-methyl-7,8λ4-dithia-3,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraene has a molecular weight of 170.26 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7,8λ4-dithia-3,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraene is sourced from PubChem (CID 57105767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).