15,16-dibromo-3λ6,12λ6,17-trithiabicyclo[12.2.1]heptadeca-1(16),14-diene 3,3,12,12-tetraoxide

C14H20Br2O4S3 — CID 10577564

IUPAC15,16-dibromo-3λ6,12λ6,17-trithiabicyclo[12.2.1]heptadeca-1(16),14-diene 3,3,12,12-tetraoxide
SMILESO=S1(=O)CCCCCCCCS(=O)(=O)Cc2sc(c(Br)c2Br)C1
InChIInChI=1S/C14H20Br2O4S3/c15-13-11-9-22(17,18)7-5-3-1-2-4-6-8-23(19,20)10-12(21-11)14(13)16/h1-10H2
InChIKeyGHTRTRYTAXUVRU-UHFFFAOYSA-N
MW508.32 g/mol
LogP4.46
Rot. Bonds

About 15,16-dibromo-3λ6,12λ6,17-trithiabicyclo[12.2.1]heptadeca-1(16),14-diene 3,3,12,12-tetraoxide

15,16-dibromo-3λ6,12λ6,17-trithiabicyclo[12.2.1]heptadeca-1(16),14-diene 3,3,12,12-tetraoxide (PubChem CID 10577564) has the molecular formula C14H20Br2O4S3 and a molecular weight of 508.32 g/mol. Its IUPAC name is 15,16-dibromo-3λ6,12λ6,17-trithiabicyclo[12.2.1]heptadeca-1(16),14-diene 3,3,12,12-tetraoxide.

Molecular Properties

Compound Name15,16-dibromo-3λ6,12λ6,17-trithiabicyclo[12.2.1]heptadeca-1(16),14-diene 3,3,12,12-tetraoxide
PubChem CID10577564
Molecular FormulaC14H20Br2O4S3
Molecular Weight508.32 g/mol
Exact Mass505.89
IUPAC Name15,16-dibromo-3λ6,12λ6,17-trithiabicyclo[12.2.1]heptadeca-1(16),14-diene 3,3,12,12-tetraoxide
SMILESO=S1(=O)CCCCCCCCS(=O)(=O)Cc2sc(c(Br)c2Br)C1
InChIInChI=1S/C14H20Br2O4S3/c15-13-11-9-22(17,18)7-5-3-1-2-4-6-8-23(19,20)10-12(21-11)14(13)16/h1-10H2
InChIKeyGHTRTRYTAXUVRU-UHFFFAOYSA-N
XLogP4.46
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.32
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 15,16-dibromo-3λ6,12λ6,17-trithiabicyclo[12.2.1]heptadeca-1(16),14-diene 3,3,12,12-tetraoxide?
The IUPAC name of 15,16-dibromo-3λ6,12λ6,17-trithiabicyclo[12.2.1]heptadeca-1(16),14-diene 3,3,12,12-tetraoxide (CID 10577564) is 15,16-dibromo-3λ6,12λ6,17-trithiabicyclo[12.2.1]heptadeca-1(16),14-diene 3,3,12,12-tetraoxide.
What is the SMILES notation for 15,16-dibromo-3λ6,12λ6,17-trithiabicyclo[12.2.1]heptadeca-1(16),14-diene 3,3,12,12-tetraoxide?
The canonical SMILES for 15,16-dibromo-3λ6,12λ6,17-trithiabicyclo[12.2.1]heptadeca-1(16),14-diene 3,3,12,12-tetraoxide is O=S1(=O)CCCCCCCCS(=O)(=O)Cc2sc(c(Br)c2Br)C1.
What is the InChIKey of 15,16-dibromo-3λ6,12λ6,17-trithiabicyclo[12.2.1]heptadeca-1(16),14-diene 3,3,12,12-tetraoxide?
The InChIKey is GHTRTRYTAXUVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2O4S3/c15-13-11-9-22(17,18)7-5-3-1-2-4-6-8-23(19,20)10-12(21-11)14(13)16/h1-10H2.
What are the key properties of 15,16-dibromo-3λ6,12λ6,17-trithiabicyclo[12.2.1]heptadeca-1(16),14-diene 3,3,12,12-tetraoxide?
15,16-dibromo-3λ6,12λ6,17-trithiabicyclo[12.2.1]heptadeca-1(16),14-diene 3,3,12,12-tetraoxide has a molecular weight of 508.32 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16-dibromo-3λ6,12λ6,17-trithiabicyclo[12.2.1]heptadeca-1(16),14-diene 3,3,12,12-tetraoxide is sourced from PubChem (CID 10577564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).