9,15-dibromo-12λ6-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene 12,12-dioxide

C20H10Br2O2S — CID 102452326

IUPAC9,15-dibromo-12λ6-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene 12,12-dioxide
SMILESO=S1(=O)c2cc(Br)c3ccccc3c2-c2c1cc(Br)c1ccccc21
InChIInChI=1S/C20H10Br2O2S/c21-15-9-17-19(13-7-3-1-5-11(13)15)20-14-8-4-2-6-12(14)16(22)10-18(20)25(17,23)24/h1-10H
InChIKeyTXEPBNGWFNXWFA-UHFFFAOYSA-N
MW474.17 g/mol
LogP6.33
Rot. Bonds

About 9,15-dibromo-12λ6-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene 12,12-dioxide

9,15-dibromo-12λ6-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene 12,12-dioxide (PubChem CID 102452326) has the molecular formula C20H10Br2O2S and a molecular weight of 474.17 g/mol. Its IUPAC name is 9,15-dibromo-12λ6-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene 12,12-dioxide.

Molecular Properties

Compound Name9,15-dibromo-12λ6-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene 12,12-dioxide
PubChem CID102452326
Molecular FormulaC20H10Br2O2S
Molecular Weight474.17 g/mol
Exact Mass471.88
IUPAC Name9,15-dibromo-12λ6-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene 12,12-dioxide
SMILESO=S1(=O)c2cc(Br)c3ccccc3c2-c2c1cc(Br)c1ccccc21
InChIInChI=1S/C20H10Br2O2S/c21-15-9-17-19(13-7-3-1-5-11(13)15)20-14-8-4-2-6-12(14)16(22)10-18(20)25(17,23)24/h1-10H
InChIKeyTXEPBNGWFNXWFA-UHFFFAOYSA-N
XLogP6.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.17
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9,15-dibromo-12λ6-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene 12,12-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,15-dibromo-12λ6-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene 12,12-dioxide?
The IUPAC name of 9,15-dibromo-12λ6-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene 12,12-dioxide (CID 102452326) is 9,15-dibromo-12λ6-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene 12,12-dioxide.
What is the SMILES notation for 9,15-dibromo-12λ6-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene 12,12-dioxide?
The canonical SMILES for 9,15-dibromo-12λ6-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene 12,12-dioxide is O=S1(=O)c2cc(Br)c3ccccc3c2-c2c1cc(Br)c1ccccc21.
What is the InChIKey of 9,15-dibromo-12λ6-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene 12,12-dioxide?
The InChIKey is TXEPBNGWFNXWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Br2O2S/c21-15-9-17-19(13-7-3-1-5-11(13)15)20-14-8-4-2-6-12(14)16(22)10-18(20)25(17,23)24/h1-10H.
What are the key properties of 9,15-dibromo-12λ6-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene 12,12-dioxide?
9,15-dibromo-12λ6-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene 12,12-dioxide has a molecular weight of 474.17 g/mol, XLogP of 6.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,15-dibromo-12λ6-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene 12,12-dioxide is sourced from PubChem (CID 102452326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).