13,14-dibromo-3lambda6,10lambda6,15-trithiabicyclo[10.2.1]pentadeca-1(14),12-diene 3,3,10,10-tetraoxide

C12H16Br2O4S3 — CID 10576682

IUPAC13,14-dibromo-3lambda6,10lambda6,15-trithiabicyclo[10.2.1]pentadeca-1(14),12-diene 3,3,10,10-tetraoxide
SMILESO=S1(=O)CCCCCCS(=O)(=O)Cc2sc(c(Br)c2Br)C1
InChIInChI=1S/C12H16Br2O4S3/c13-11-9-7-20(15,16)5-3-1-2-4-6-21(17,18)8-10(19-9)12(11)14/h1-8H2
InChIKeyGJZTUTAYASHRQL-UHFFFAOYSA-N
MW480.27 g/mol
LogP3.68
Rot. Bonds

About 13,14-dibromo-3lambda6,10lambda6,15-trithiabicyclo[10.2.1]pentadeca-1(14),12-diene 3,3,10,10-tetraoxide

13,14-dibromo-3lambda6,10lambda6,15-trithiabicyclo[10.2.1]pentadeca-1(14),12-diene 3,3,10,10-tetraoxide (PubChem CID 10576682) has the molecular formula C12H16Br2O4S3 and a molecular weight of 480.27 g/mol. Its IUPAC name is 13,14-dibromo-3lambda6,10lambda6,15-trithiabicyclo[10.2.1]pentadeca-1(14),12-diene 3,3,10,10-tetraoxide.

Molecular Properties

Compound Name13,14-dibromo-3lambda6,10lambda6,15-trithiabicyclo[10.2.1]pentadeca-1(14),12-diene 3,3,10,10-tetraoxide
PubChem CID10576682
Molecular FormulaC12H16Br2O4S3
Molecular Weight480.27 g/mol
Exact Mass477.86
IUPAC Name13,14-dibromo-3lambda6,10lambda6,15-trithiabicyclo[10.2.1]pentadeca-1(14),12-diene 3,3,10,10-tetraoxide
SMILESO=S1(=O)CCCCCCS(=O)(=O)Cc2sc(c(Br)c2Br)C1
InChIInChI=1S/C12H16Br2O4S3/c13-11-9-7-20(15,16)5-3-1-2-4-6-21(17,18)8-10(19-9)12(11)14/h1-8H2
InChIKeyGJZTUTAYASHRQL-UHFFFAOYSA-N
XLogP3.68
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.27
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13,14-dibromo-3lambda6,10lambda6,15-trithiabicyclo[10.2.1]pentadeca-1(14),12-diene 3,3,10,10-tetraoxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13,14-dibromo-3lambda6,10lambda6,15-trithiabicyclo[10.2.1]pentadeca-1(14),12-diene 3,3,10,10-tetraoxide?
The IUPAC name of 13,14-dibromo-3lambda6,10lambda6,15-trithiabicyclo[10.2.1]pentadeca-1(14),12-diene 3,3,10,10-tetraoxide (CID 10576682) is 13,14-dibromo-3lambda6,10lambda6,15-trithiabicyclo[10.2.1]pentadeca-1(14),12-diene 3,3,10,10-tetraoxide.
What is the SMILES notation for 13,14-dibromo-3lambda6,10lambda6,15-trithiabicyclo[10.2.1]pentadeca-1(14),12-diene 3,3,10,10-tetraoxide?
The canonical SMILES for 13,14-dibromo-3lambda6,10lambda6,15-trithiabicyclo[10.2.1]pentadeca-1(14),12-diene 3,3,10,10-tetraoxide is O=S1(=O)CCCCCCS(=O)(=O)Cc2sc(c(Br)c2Br)C1.
What is the InChIKey of 13,14-dibromo-3lambda6,10lambda6,15-trithiabicyclo[10.2.1]pentadeca-1(14),12-diene 3,3,10,10-tetraoxide?
The InChIKey is GJZTUTAYASHRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2O4S3/c13-11-9-7-20(15,16)5-3-1-2-4-6-21(17,18)8-10(19-9)12(11)14/h1-8H2.
What are the key properties of 13,14-dibromo-3lambda6,10lambda6,15-trithiabicyclo[10.2.1]pentadeca-1(14),12-diene 3,3,10,10-tetraoxide?
13,14-dibromo-3lambda6,10lambda6,15-trithiabicyclo[10.2.1]pentadeca-1(14),12-diene 3,3,10,10-tetraoxide has a molecular weight of 480.27 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-dibromo-3lambda6,10lambda6,15-trithiabicyclo[10.2.1]pentadeca-1(14),12-diene 3,3,10,10-tetraoxide is sourced from PubChem (CID 10576682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).