4,11-dibromo-7-methyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one

C10H5Br2NOS2 — CID 70936308

IUPAC4,11-dibromo-7-methyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one
SMILESCn1c(=O)c2cc(Br)sc2c2sc(Br)cc21
InChIInChI=1S/C10H5Br2NOS2/c1-13-5-3-7(12)16-9(5)8-4(10(13)14)2-6(11)15-8/h2-3H,1H3
InChIKeyHYRXLRJKMOHDTF-UHFFFAOYSA-N
MW379.10 g/mol
LogP4.34
Rot. Bonds

About 4,11-dibromo-7-methyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one

4,11-dibromo-7-methyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one (PubChem CID 70936308) has the molecular formula C10H5Br2NOS2 and a molecular weight of 379.10 g/mol. Its IUPAC name is 4,11-dibromo-7-methyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one.

Molecular Properties

Compound Name4,11-dibromo-7-methyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one
PubChem CID70936308
Molecular FormulaC10H5Br2NOS2
Molecular Weight379.10 g/mol
Exact Mass376.82
IUPAC Name4,11-dibromo-7-methyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one
SMILESCn1c(=O)c2cc(Br)sc2c2sc(Br)cc21
InChIInChI=1S/C10H5Br2NOS2/c1-13-5-3-7(12)16-9(5)8-4(10(13)14)2-6(11)15-8/h2-3H,1H3
InChIKeyHYRXLRJKMOHDTF-UHFFFAOYSA-N
XLogP4.34
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.10
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,11-dibromo-7-methyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one?
The IUPAC name of 4,11-dibromo-7-methyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one (CID 70936308) is 4,11-dibromo-7-methyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one.
What is the SMILES notation for 4,11-dibromo-7-methyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one?
The canonical SMILES for 4,11-dibromo-7-methyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one is Cn1c(=O)c2cc(Br)sc2c2sc(Br)cc21.
What is the InChIKey of 4,11-dibromo-7-methyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one?
The InChIKey is HYRXLRJKMOHDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Br2NOS2/c1-13-5-3-7(12)16-9(5)8-4(10(13)14)2-6(11)15-8/h2-3H,1H3.
What are the key properties of 4,11-dibromo-7-methyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one?
4,11-dibromo-7-methyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one has a molecular weight of 379.10 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dibromo-7-methyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one is sourced from PubChem (CID 70936308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).