17,18-dibromo-3lambda6,14lambda6,19-trithiabicyclo[14.2.1]nonadeca-1(18),16-diene 3,3,14,14-tetraoxide

C16H24Br2O4S3 — CID 10744900

IUPAC17,18-dibromo-3lambda6,14lambda6,19-trithiabicyclo[14.2.1]nonadeca-1(18),16-diene 3,3,14,14-tetraoxide
SMILESO=S1(=O)CCCCCCCCCCS(=O)(=O)Cc2sc(c(Br)c2Br)C1
InChIInChI=1S/C16H24Br2O4S3/c17-15-13-11-24(19,20)9-7-5-3-1-2-4-6-8-10-25(21,22)12-14(23-13)16(15)18/h1-12H2
InChIKeyVRIOUKSCFNLZMD-UHFFFAOYSA-N
MW536.37 g/mol
LogP5.24
Rot. Bonds

About 17,18-dibromo-3lambda6,14lambda6,19-trithiabicyclo[14.2.1]nonadeca-1(18),16-diene 3,3,14,14-tetraoxide

17,18-dibromo-3lambda6,14lambda6,19-trithiabicyclo[14.2.1]nonadeca-1(18),16-diene 3,3,14,14-tetraoxide (PubChem CID 10744900) has the molecular formula C16H24Br2O4S3 and a molecular weight of 536.37 g/mol. Its IUPAC name is 17,18-dibromo-3lambda6,14lambda6,19-trithiabicyclo[14.2.1]nonadeca-1(18),16-diene 3,3,14,14-tetraoxide.

Molecular Properties

Compound Name17,18-dibromo-3lambda6,14lambda6,19-trithiabicyclo[14.2.1]nonadeca-1(18),16-diene 3,3,14,14-tetraoxide
PubChem CID10744900
Molecular FormulaC16H24Br2O4S3
Molecular Weight536.37 g/mol
Exact Mass533.92
IUPAC Name17,18-dibromo-3lambda6,14lambda6,19-trithiabicyclo[14.2.1]nonadeca-1(18),16-diene 3,3,14,14-tetraoxide
SMILESO=S1(=O)CCCCCCCCCCS(=O)(=O)Cc2sc(c(Br)c2Br)C1
InChIInChI=1S/C16H24Br2O4S3/c17-15-13-11-24(19,20)9-7-5-3-1-2-4-6-8-10-25(21,22)12-14(23-13)16(15)18/h1-12H2
InChIKeyVRIOUKSCFNLZMD-UHFFFAOYSA-N
XLogP5.24
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.37
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 17,18-dibromo-3lambda6,14lambda6,19-trithiabicyclo[14.2.1]nonadeca-1(18),16-diene 3,3,14,14-tetraoxide?
The IUPAC name of 17,18-dibromo-3lambda6,14lambda6,19-trithiabicyclo[14.2.1]nonadeca-1(18),16-diene 3,3,14,14-tetraoxide (CID 10744900) is 17,18-dibromo-3lambda6,14lambda6,19-trithiabicyclo[14.2.1]nonadeca-1(18),16-diene 3,3,14,14-tetraoxide.
What is the SMILES notation for 17,18-dibromo-3lambda6,14lambda6,19-trithiabicyclo[14.2.1]nonadeca-1(18),16-diene 3,3,14,14-tetraoxide?
The canonical SMILES for 17,18-dibromo-3lambda6,14lambda6,19-trithiabicyclo[14.2.1]nonadeca-1(18),16-diene 3,3,14,14-tetraoxide is O=S1(=O)CCCCCCCCCCS(=O)(=O)Cc2sc(c(Br)c2Br)C1.
What is the InChIKey of 17,18-dibromo-3lambda6,14lambda6,19-trithiabicyclo[14.2.1]nonadeca-1(18),16-diene 3,3,14,14-tetraoxide?
The InChIKey is VRIOUKSCFNLZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Br2O4S3/c17-15-13-11-24(19,20)9-7-5-3-1-2-4-6-8-10-25(21,22)12-14(23-13)16(15)18/h1-12H2.
What are the key properties of 17,18-dibromo-3lambda6,14lambda6,19-trithiabicyclo[14.2.1]nonadeca-1(18),16-diene 3,3,14,14-tetraoxide?
17,18-dibromo-3lambda6,14lambda6,19-trithiabicyclo[14.2.1]nonadeca-1(18),16-diene 3,3,14,14-tetraoxide has a molecular weight of 536.37 g/mol, XLogP of 5.24, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-dibromo-3lambda6,14lambda6,19-trithiabicyclo[14.2.1]nonadeca-1(18),16-diene 3,3,14,14-tetraoxide is sourced from PubChem (CID 10744900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).