2,8-dimethyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

C8H6N4S2 — CID 58864826

IUPAC2,8-dimethyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESCc1c2c(c(C)c3nsnc13)N=S=N2
InChIInChI=1S/C8H6N4S2/c1-3-5-7(11-13-9-5)4(2)8-6(3)10-14-12-8/h1-2H3
InChIKeyACDHYDAQXAZOQK-UHFFFAOYSA-N
MW222.30 g/mol
LogP3.03
Rot. Bonds

About 2,8-dimethyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

2,8-dimethyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (PubChem CID 58864826) has the molecular formula C8H6N4S2 and a molecular weight of 222.30 g/mol. Its IUPAC name is 2,8-dimethyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.

Molecular Properties

Compound Name2,8-dimethyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
PubChem CID58864826
Molecular FormulaC8H6N4S2
Molecular Weight222.30 g/mol
Exact Mass222.00
IUPAC Name2,8-dimethyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESCc1c2c(c(C)c3nsnc13)N=S=N2
InChIInChI=1S/C8H6N4S2/c1-3-5-7(11-13-9-5)4(2)8-6(3)10-14-12-8/h1-2H3
InChIKeyACDHYDAQXAZOQK-UHFFFAOYSA-N
XLogP3.03
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,8-dimethyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The IUPAC name of 2,8-dimethyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (CID 58864826) is 2,8-dimethyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.
What is the SMILES notation for 2,8-dimethyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The canonical SMILES for 2,8-dimethyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is Cc1c2c(c(C)c3nsnc13)N=S=N2.
What is the InChIKey of 2,8-dimethyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The InChIKey is ACDHYDAQXAZOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4S2/c1-3-5-7(11-13-9-5)4(2)8-6(3)10-14-12-8/h1-2H3.
What are the key properties of 2,8-dimethyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
2,8-dimethyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene has a molecular weight of 222.30 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is sourced from PubChem (CID 58864826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).