16,17-dibromo-3λ6,13λ6,18-trithiabicyclo[13.2.1]octadeca-1(17),15-diene 3,3,13,13-tetraoxide

C15H22Br2O4S3 — CID 10839739

IUPAC16,17-dibromo-3λ6,13λ6,18-trithiabicyclo[13.2.1]octadeca-1(17),15-diene 3,3,13,13-tetraoxide
SMILESO=S1(=O)CCCCCCCCCS(=O)(=O)Cc2sc(c(Br)c2Br)C1
InChIInChI=1S/C15H22Br2O4S3/c16-14-12-10-23(18,19)8-6-4-2-1-3-5-7-9-24(20,21)11-13(22-12)15(14)17/h1-11H2
InChIKeyBSOIMRHNVMYRFZ-UHFFFAOYSA-N
MW522.35 g/mol
LogP4.85
Rot. Bonds

About 16,17-dibromo-3λ6,13λ6,18-trithiabicyclo[13.2.1]octadeca-1(17),15-diene 3,3,13,13-tetraoxide

16,17-dibromo-3λ6,13λ6,18-trithiabicyclo[13.2.1]octadeca-1(17),15-diene 3,3,13,13-tetraoxide (PubChem CID 10839739) has the molecular formula C15H22Br2O4S3 and a molecular weight of 522.35 g/mol. Its IUPAC name is 16,17-dibromo-3λ6,13λ6,18-trithiabicyclo[13.2.1]octadeca-1(17),15-diene 3,3,13,13-tetraoxide.

Molecular Properties

Compound Name16,17-dibromo-3λ6,13λ6,18-trithiabicyclo[13.2.1]octadeca-1(17),15-diene 3,3,13,13-tetraoxide
PubChem CID10839739
Molecular FormulaC15H22Br2O4S3
Molecular Weight522.35 g/mol
Exact Mass519.90
IUPAC Name16,17-dibromo-3λ6,13λ6,18-trithiabicyclo[13.2.1]octadeca-1(17),15-diene 3,3,13,13-tetraoxide
SMILESO=S1(=O)CCCCCCCCCS(=O)(=O)Cc2sc(c(Br)c2Br)C1
InChIInChI=1S/C15H22Br2O4S3/c16-14-12-10-23(18,19)8-6-4-2-1-3-5-7-9-24(20,21)11-13(22-12)15(14)17/h1-11H2
InChIKeyBSOIMRHNVMYRFZ-UHFFFAOYSA-N
XLogP4.85
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.35
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 16,17-dibromo-3λ6,13λ6,18-trithiabicyclo[13.2.1]octadeca-1(17),15-diene 3,3,13,13-tetraoxide?
The IUPAC name of 16,17-dibromo-3λ6,13λ6,18-trithiabicyclo[13.2.1]octadeca-1(17),15-diene 3,3,13,13-tetraoxide (CID 10839739) is 16,17-dibromo-3λ6,13λ6,18-trithiabicyclo[13.2.1]octadeca-1(17),15-diene 3,3,13,13-tetraoxide.
What is the SMILES notation for 16,17-dibromo-3λ6,13λ6,18-trithiabicyclo[13.2.1]octadeca-1(17),15-diene 3,3,13,13-tetraoxide?
The canonical SMILES for 16,17-dibromo-3λ6,13λ6,18-trithiabicyclo[13.2.1]octadeca-1(17),15-diene 3,3,13,13-tetraoxide is O=S1(=O)CCCCCCCCCS(=O)(=O)Cc2sc(c(Br)c2Br)C1.
What is the InChIKey of 16,17-dibromo-3λ6,13λ6,18-trithiabicyclo[13.2.1]octadeca-1(17),15-diene 3,3,13,13-tetraoxide?
The InChIKey is BSOIMRHNVMYRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2O4S3/c16-14-12-10-23(18,19)8-6-4-2-1-3-5-7-9-24(20,21)11-13(22-12)15(14)17/h1-11H2.
What are the key properties of 16,17-dibromo-3λ6,13λ6,18-trithiabicyclo[13.2.1]octadeca-1(17),15-diene 3,3,13,13-tetraoxide?
16,17-dibromo-3λ6,13λ6,18-trithiabicyclo[13.2.1]octadeca-1(17),15-diene 3,3,13,13-tetraoxide has a molecular weight of 522.35 g/mol, XLogP of 4.85, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dibromo-3λ6,13λ6,18-trithiabicyclo[13.2.1]octadeca-1(17),15-diene 3,3,13,13-tetraoxide is sourced from PubChem (CID 10839739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).