3,10-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;zinc

C9H5NS2Zn — CID 174764383

IUPAC3,10-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;zinc
SMILES[Zn].c1cc2c(cnc3ccsc32)s1
InChIInChI=1S/C9H5NS2.Zn/c1-3-11-8-5-10-7-2-4-12-9(7)6(1)8;/h1-5H;
InChIKeyRGWKHFDWVHVCNJ-UHFFFAOYSA-N
MW256.67 g/mol
LogP3.51
Rot. Bonds

About 3,10-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;zinc

3,10-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;zinc (PubChem CID 174764383) has the molecular formula C9H5NS2Zn and a molecular weight of 256.67 g/mol. Its IUPAC name is 3,10-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;zinc.

Molecular Properties

Compound Name3,10-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;zinc
PubChem CID174764383
Molecular FormulaC9H5NS2Zn
Molecular Weight256.67 g/mol
Exact Mass254.92
IUPAC Name3,10-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;zinc
SMILES[Zn].c1cc2c(cnc3ccsc32)s1
InChIInChI=1S/C9H5NS2.Zn/c1-3-11-8-5-10-7-2-4-12-9(7)6(1)8;/h1-5H;
InChIKeyRGWKHFDWVHVCNJ-UHFFFAOYSA-N
XLogP3.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.67
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,10-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;zinc with MolForge

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Related Compounds

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CID 5329368
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CID 67500
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CID 67306704
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CID 118059012
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Frequently Asked Questions

What is the IUPAC name of 3,10-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;zinc?
The IUPAC name of 3,10-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;zinc (CID 174764383) is 3,10-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;zinc.
What is the SMILES notation for 3,10-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;zinc?
The canonical SMILES for 3,10-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;zinc is [Zn].c1cc2c(cnc3ccsc32)s1.
What is the InChIKey of 3,10-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;zinc?
The InChIKey is RGWKHFDWVHVCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NS2.Zn/c1-3-11-8-5-10-7-2-4-12-9(7)6(1)8;/h1-5H;.
What are the key properties of 3,10-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;zinc?
3,10-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;zinc has a molecular weight of 256.67 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;zinc is sourced from PubChem (CID 174764383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).