4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-8-one

C9H8OS — CID 130036291

IUPAC4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-8-one
SMILESO=C1CC2CC1c1cscc12
InChIInChI=1S/C9H8OS/c10-9-2-5-1-6(9)8-4-11-3-7(5)8/h3-6H,1-2H2
InChIKeyAEHOVMRXLJDDHY-UHFFFAOYSA-N
MW164.23 g/mol
LogP2.29
Rot. Bonds

About 4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-8-one

4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-8-one (PubChem CID 130036291) has the molecular formula C9H8OS and a molecular weight of 164.23 g/mol. Its IUPAC name is 4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-8-one.

Molecular Properties

Compound Name4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-8-one
PubChem CID130036291
Molecular FormulaC9H8OS
Molecular Weight164.23 g/mol
Exact Mass164.03
IUPAC Name4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-8-one
SMILESO=C1CC2CC1c1cscc12
InChIInChI=1S/C9H8OS/c10-9-2-5-1-6(9)8-4-11-3-7(5)8/h3-6H,1-2H2
InChIKeyAEHOVMRXLJDDHY-UHFFFAOYSA-N
XLogP2.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(1S,8R)-5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione
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5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione
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CID 79602090
(1S,8S,9R)-9-bromotricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one
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(1R,4R)-5,6-dimethylidenebicyclo[2.2.2]octan-2-one
CID 13302880
5,6-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 86064761
trans-(2S,5R)-2,5-diphenylcyclohexan-1-one
CID 134846189
(1'S,4'S)-spiro[1,3-dioxole-2,5'-bicyclo[2.2.1]heptane]-2'-one
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Frequently Asked Questions

What is the IUPAC name of 4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-8-one?
The IUPAC name of 4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-8-one (CID 130036291) is 4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-8-one.
What is the SMILES notation for 4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-8-one?
The canonical SMILES for 4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-8-one is O=C1CC2CC1c1cscc12.
What is the InChIKey of 4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-8-one?
The InChIKey is AEHOVMRXLJDDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8OS/c10-9-2-5-1-6(9)8-4-11-3-7(5)8/h3-6H,1-2H2.
What are the key properties of 4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-8-one?
4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-8-one has a molecular weight of 164.23 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-8-one is sourced from PubChem (CID 130036291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).