8-bromo-3-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene

C12H9BrS — CID 69307792

IUPAC8-bromo-3-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
SMILESBrc1ccc2c3c(cccc13)CSC2
InChIInChI=1S/C12H9BrS/c13-11-5-4-9-7-14-6-8-2-1-3-10(11)12(8)9/h1-5H,6-7H2
InChIKeyRYVGHNVOGCLVDH-UHFFFAOYSA-N
MW265.17 g/mol
LogP4.35
Rot. Bonds

About 8-bromo-3-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene

8-bromo-3-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene (PubChem CID 69307792) has the molecular formula C12H9BrS and a molecular weight of 265.17 g/mol. Its IUPAC name is 8-bromo-3-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene.

Molecular Properties

Compound Name8-bromo-3-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
PubChem CID69307792
Molecular FormulaC12H9BrS
Molecular Weight265.17 g/mol
Exact Mass263.96
IUPAC Name8-bromo-3-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
SMILESBrc1ccc2c3c(cccc13)CSC2
InChIInChI=1S/C12H9BrS/c13-11-5-4-9-7-14-6-8-2-1-3-10(11)12(8)9/h1-5H,6-7H2
InChIKeyRYVGHNVOGCLVDH-UHFFFAOYSA-N
XLogP4.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.17
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The IUPAC name of 8-bromo-3-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene (CID 69307792) is 8-bromo-3-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene.
What is the SMILES notation for 8-bromo-3-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The canonical SMILES for 8-bromo-3-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene is Brc1ccc2c3c(cccc13)CSC2.
What is the InChIKey of 8-bromo-3-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The InChIKey is RYVGHNVOGCLVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrS/c13-11-5-4-9-7-14-6-8-2-1-3-10(11)12(8)9/h1-5H,6-7H2.
What are the key properties of 8-bromo-3-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
8-bromo-3-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene has a molecular weight of 265.17 g/mol, XLogP of 4.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene is sourced from PubChem (CID 69307792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).