4,11-dibromo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

C9H3Br2NS2 — CID 138481108

IUPAC4,11-dibromo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESBrc1cc2cnc3cc(Br)sc3c2s1
InChIInChI=1S/C9H3Br2NS2/c10-6-1-4-3-12-5-2-7(11)14-9(5)8(4)13-6/h1-3H
InChIKeyRHAAGYALVOLPEC-UHFFFAOYSA-N
MW349.07 g/mol
LogP5.04
Rot. Bonds

About 4,11-dibromo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

4,11-dibromo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (PubChem CID 138481108) has the molecular formula C9H3Br2NS2 and a molecular weight of 349.07 g/mol. Its IUPAC name is 4,11-dibromo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.

Molecular Properties

Compound Name4,11-dibromo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
PubChem CID138481108
Molecular FormulaC9H3Br2NS2
Molecular Weight349.07 g/mol
Exact Mass346.81
IUPAC Name4,11-dibromo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESBrc1cc2cnc3cc(Br)sc3c2s1
InChIInChI=1S/C9H3Br2NS2/c10-6-1-4-3-12-5-2-7(11)14-9(5)8(4)13-6/h1-3H
InChIKeyRHAAGYALVOLPEC-UHFFFAOYSA-N
XLogP5.04
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.07
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,11-dibromo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The IUPAC name of 4,11-dibromo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (CID 138481108) is 4,11-dibromo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.
What is the SMILES notation for 4,11-dibromo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The canonical SMILES for 4,11-dibromo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is Brc1cc2cnc3cc(Br)sc3c2s1.
What is the InChIKey of 4,11-dibromo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The InChIKey is RHAAGYALVOLPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Br2NS2/c10-6-1-4-3-12-5-2-7(11)14-9(5)8(4)13-6/h1-3H.
What are the key properties of 4,11-dibromo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
4,11-dibromo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene has a molecular weight of 349.07 g/mol, XLogP of 5.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dibromo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is sourced from PubChem (CID 138481108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).