19,20-dibromo-3λ6,16λ6,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene 3,3,16,16-tetraoxide

C18H28Br2O4S3 — CID 11801056

IUPAC19,20-dibromo-3λ6,16λ6,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene 3,3,16,16-tetraoxide
SMILESO=S1(=O)CCCCCCCCCCCCS(=O)(=O)Cc2sc(c(Br)c2Br)C1
InChIInChI=1S/C18H28Br2O4S3/c19-17-15-13-26(21,22)11-9-7-5-3-1-2-4-6-8-10-12-27(23,24)14-16(25-15)18(17)20/h1-14H2
InChIKeyBSODBUUEOUIICK-UHFFFAOYSA-N
MW564.43 g/mol
LogP6.02
Rot. Bonds

About 19,20-dibromo-3λ6,16λ6,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene 3,3,16,16-tetraoxide

19,20-dibromo-3λ6,16λ6,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene 3,3,16,16-tetraoxide (PubChem CID 11801056) has the molecular formula C18H28Br2O4S3 and a molecular weight of 564.43 g/mol. Its IUPAC name is 19,20-dibromo-3λ6,16λ6,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene 3,3,16,16-tetraoxide.

Molecular Properties

Compound Name19,20-dibromo-3λ6,16λ6,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene 3,3,16,16-tetraoxide
PubChem CID11801056
Molecular FormulaC18H28Br2O4S3
Molecular Weight564.43 g/mol
Exact Mass561.95
IUPAC Name19,20-dibromo-3λ6,16λ6,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene 3,3,16,16-tetraoxide
SMILESO=S1(=O)CCCCCCCCCCCCS(=O)(=O)Cc2sc(c(Br)c2Br)C1
InChIInChI=1S/C18H28Br2O4S3/c19-17-15-13-26(21,22)11-9-7-5-3-1-2-4-6-8-10-12-27(23,24)14-16(25-15)18(17)20/h1-14H2
InChIKeyBSODBUUEOUIICK-UHFFFAOYSA-N
XLogP6.02
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.43
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 19,20-dibromo-3λ6,16λ6,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene 3,3,16,16-tetraoxide?
The IUPAC name of 19,20-dibromo-3λ6,16λ6,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene 3,3,16,16-tetraoxide (CID 11801056) is 19,20-dibromo-3λ6,16λ6,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene 3,3,16,16-tetraoxide.
What is the SMILES notation for 19,20-dibromo-3λ6,16λ6,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene 3,3,16,16-tetraoxide?
The canonical SMILES for 19,20-dibromo-3λ6,16λ6,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene 3,3,16,16-tetraoxide is O=S1(=O)CCCCCCCCCCCCS(=O)(=O)Cc2sc(c(Br)c2Br)C1.
What is the InChIKey of 19,20-dibromo-3λ6,16λ6,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene 3,3,16,16-tetraoxide?
The InChIKey is BSODBUUEOUIICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Br2O4S3/c19-17-15-13-26(21,22)11-9-7-5-3-1-2-4-6-8-10-12-27(23,24)14-16(25-15)18(17)20/h1-14H2.
What are the key properties of 19,20-dibromo-3λ6,16λ6,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene 3,3,16,16-tetraoxide?
19,20-dibromo-3λ6,16λ6,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene 3,3,16,16-tetraoxide has a molecular weight of 564.43 g/mol, XLogP of 6.02, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19,20-dibromo-3λ6,16λ6,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene 3,3,16,16-tetraoxide is sourced from PubChem (CID 11801056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).