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

C18H28Br2S3 — CID 10720190

IUPAC19,20-dibromo-3,16,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene
SMILESBrc1c2sc(c1Br)CSCCCCCCCCCCCCSC2
InChIInChI=1S/C18H28Br2S3/c19-17-15-13-21-11-9-7-5-3-1-2-4-6-8-10-12-22-14-16(23-15)18(17)20/h1-14H2
InChIKeyOWOBXPWVPAHXTL-UHFFFAOYSA-N
MW500.43 g/mol
LogP8.65
Rot. Bonds

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

19,20-dibromo-3,16,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene (PubChem CID 10720190) has the molecular formula C18H28Br2S3 and a molecular weight of 500.43 g/mol. Its IUPAC name is 19,20-dibromo-3,16,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene.

Molecular Properties

Compound Name19,20-dibromo-3,16,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene
PubChem CID10720190
Molecular FormulaC18H28Br2S3
Molecular Weight500.43 g/mol
Exact Mass497.97
IUPAC Name19,20-dibromo-3,16,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene
SMILESBrc1c2sc(c1Br)CSCCCCCCCCCCCCSC2
InChIInChI=1S/C18H28Br2S3/c19-17-15-13-21-11-9-7-5-3-1-2-4-6-8-10-12-22-14-16(23-15)18(17)20/h1-14H2
InChIKeyOWOBXPWVPAHXTL-UHFFFAOYSA-N
XLogP8.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 19,20-dibromo-3,16,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene?
The IUPAC name of 19,20-dibromo-3,16,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene (CID 10720190) is 19,20-dibromo-3,16,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene.
What is the SMILES notation for 19,20-dibromo-3,16,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene?
The canonical SMILES for 19,20-dibromo-3,16,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene is Brc1c2sc(c1Br)CSCCCCCCCCCCCCSC2.
What is the InChIKey of 19,20-dibromo-3,16,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene?
The InChIKey is OWOBXPWVPAHXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Br2S3/c19-17-15-13-21-11-9-7-5-3-1-2-4-6-8-10-12-22-14-16(23-15)18(17)20/h1-14H2.
What are the key properties of 19,20-dibromo-3,16,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene?
19,20-dibromo-3,16,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene has a molecular weight of 500.43 g/mol, XLogP of 8.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19,20-dibromo-3,16,21-trithiabicyclo[16.2.1]henicosa-1(20),18-diene is sourced from PubChem (CID 10720190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).