8-bromo-1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one

C15H13BrO2S — CID 138969435

IUPAC8-bromo-1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
SMILESO=C1C2CCC1C1(Sc3ccccc3)OC2C=C1Br
InChIInChI=1S/C15H13BrO2S/c16-13-8-12-10-6-7-11(14(10)17)15(13,18-12)19-9-4-2-1-3-5-9/h1-5,8,10-12H,6-7H2
InChIKeyCYFKARKQVBSVQK-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.76
Rot. Bonds2

About 8-bromo-1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one

8-bromo-1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one (PubChem CID 138969435) has the molecular formula C15H13BrO2S and a molecular weight of 337.24 g/mol. Its IUPAC name is 8-bromo-1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one.

Molecular Properties

Compound Name8-bromo-1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
PubChem CID138969435
Molecular FormulaC15H13BrO2S
Molecular Weight337.24 g/mol
Exact Mass335.98
IUPAC Name8-bromo-1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
SMILESO=C1C2CCC1C1(Sc3ccccc3)OC2C=C1Br
InChIInChI=1S/C15H13BrO2S/c16-13-8-12-10-6-7-11(14(10)17)15(13,18-12)19-9-4-2-1-3-5-9/h1-5,8,10-12H,6-7H2
InChIKeyCYFKARKQVBSVQK-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 138969227
1-(2-Bromophenyl)sulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 177474479
1-(4-Bromophenyl)sulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 177609581

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The IUPAC name of 8-bromo-1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one (CID 138969435) is 8-bromo-1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one.
What is the SMILES notation for 8-bromo-1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The canonical SMILES for 8-bromo-1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one is O=C1C2CCC1C1(Sc3ccccc3)OC2C=C1Br.
What is the InChIKey of 8-bromo-1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The InChIKey is CYFKARKQVBSVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO2S/c16-13-8-12-10-6-7-11(14(10)17)15(13,18-12)19-9-4-2-1-3-5-9/h1-5,8,10-12H,6-7H2.
What are the key properties of 8-bromo-1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
8-bromo-1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one has a molecular weight of 337.24 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one is sourced from PubChem (CID 138969435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).