1-(2-bromophenyl)sulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one

C15H13BrO2S — CID 177474479

IUPAC1-(2-bromophenyl)sulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
SMILESO=C1C2CCC1C1(Sc3ccccc3Br)C=CC2O1
InChIInChI=1S/C15H13BrO2S/c16-11-3-1-2-4-13(11)19-15-8-7-12(18-15)9-5-6-10(15)14(9)17/h1-4,7-10,12H,5-6H2
InChIKeyYPQMTZXLWXHSJS-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.80
Rot. Bonds2

About 1-(2-bromophenyl)sulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one

1-(2-bromophenyl)sulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one (PubChem CID 177474479) has the molecular formula C15H13BrO2S and a molecular weight of 337.24 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
PubChem CID177474479
Molecular FormulaC15H13BrO2S
Molecular Weight337.24 g/mol
Exact Mass335.98
IUPAC Name1-(2-bromophenyl)sulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
SMILESO=C1C2CCC1C1(Sc3ccccc3Br)C=CC2O1
InChIInChI=1S/C15H13BrO2S/c16-11-3-1-2-4-13(11)19-15-8-7-12(18-15)9-5-6-10(15)14(9)17/h1-4,7-10,12H,5-6H2
InChIKeyYPQMTZXLWXHSJS-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 138969227
8-Bromo-1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 138969435
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 1-(2-bromophenyl)sulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The IUPAC name of 1-(2-bromophenyl)sulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one (CID 177474479) is 1-(2-bromophenyl)sulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one.
What is the SMILES notation for 1-(2-bromophenyl)sulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The canonical SMILES for 1-(2-bromophenyl)sulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one is O=C1C2CCC1C1(Sc3ccccc3Br)C=CC2O1.
What is the InChIKey of 1-(2-bromophenyl)sulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The InChIKey is YPQMTZXLWXHSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO2S/c16-11-3-1-2-4-13(11)19-15-8-7-12(18-15)9-5-6-10(15)14(9)17/h1-4,7-10,12H,5-6H2.
What are the key properties of 1-(2-bromophenyl)sulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
1-(2-bromophenyl)sulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one has a molecular weight of 337.24 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one is sourced from PubChem (CID 177474479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).