7-sulfanylidene-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),10-trien-5-one

C8H6N4OS — CID 54070733

IUPAC7-sulfanylidene-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),10-trien-5-one
SMILESO=c1[nH]c(=S)n2c3c1cnn3C=CC2
InChIInChI=1S/C8H6N4OS/c13-6-5-4-9-12-3-1-2-11(7(5)12)8(14)10-6/h1,3-4H,2H2,(H,10,13,14)
InChIKeyMGGBVIVNJXJOOF-UHFFFAOYSA-N
MW206.23 g/mol
LogP0.74
Rot. Bonds

About 7-sulfanylidene-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),10-trien-5-one

7-sulfanylidene-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),10-trien-5-one (PubChem CID 54070733) has the molecular formula C8H6N4OS and a molecular weight of 206.23 g/mol. Its IUPAC name is 7-sulfanylidene-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),10-trien-5-one.

Molecular Properties

Compound Name7-sulfanylidene-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),10-trien-5-one
PubChem CID54070733
Molecular FormulaC8H6N4OS
Molecular Weight206.23 g/mol
Exact Mass206.03
IUPAC Name7-sulfanylidene-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),10-trien-5-one
SMILESO=c1[nH]c(=S)n2c3c1cnn3C=CC2
InChIInChI=1S/C8H6N4OS/c13-6-5-4-9-12-3-1-2-11(7(5)12)8(14)10-6/h1,3-4H,2H2,(H,10,13,14)
InChIKeyMGGBVIVNJXJOOF-UHFFFAOYSA-N
XLogP0.74
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-sulfanylidene-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),10-trien-5-one?
The IUPAC name of 7-sulfanylidene-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),10-trien-5-one (CID 54070733) is 7-sulfanylidene-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),10-trien-5-one.
What is the SMILES notation for 7-sulfanylidene-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),10-trien-5-one?
The canonical SMILES for 7-sulfanylidene-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),10-trien-5-one is O=c1[nH]c(=S)n2c3c1cnn3C=CC2.
What is the InChIKey of 7-sulfanylidene-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),10-trien-5-one?
The InChIKey is MGGBVIVNJXJOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4OS/c13-6-5-4-9-12-3-1-2-11(7(5)12)8(14)10-6/h1,3-4H,2H2,(H,10,13,14).
What are the key properties of 7-sulfanylidene-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),10-trien-5-one?
7-sulfanylidene-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),10-trien-5-one has a molecular weight of 206.23 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-sulfanylidene-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),10-trien-5-one is sourced from PubChem (CID 54070733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).