2-thiabicyclo[2.2.2]octan-3-one

C7H10OS — CID 54453308

IUPAC2-thiabicyclo[2.2.2]octan-3-one
SMILESO=C1SC2CCC1CC2
InChIInChI=1S/C7H10OS/c8-7-5-1-3-6(9-7)4-2-5/h5-6H,1-4H2
InChIKeyWWLBCLDANTXYRH-UHFFFAOYSA-N
MW142.22 g/mol
LogP1.82
Rot. Bonds

About 2-thiabicyclo[2.2.2]octan-3-one

2-thiabicyclo[2.2.2]octan-3-one (PubChem CID 54453308) has the molecular formula C7H10OS and a molecular weight of 142.22 g/mol. Its IUPAC name is 2-thiabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-thiabicyclo[2.2.2]octan-3-one
PubChem CID54453308
Molecular FormulaC7H10OS
Molecular Weight142.22 g/mol
Exact Mass142.05
IUPAC Name2-thiabicyclo[2.2.2]octan-3-one
SMILESO=C1SC2CCC1CC2
InChIInChI=1S/C7H10OS/c8-7-5-1-3-6(9-7)4-2-5/h5-6H,1-4H2
InChIKeyWWLBCLDANTXYRH-UHFFFAOYSA-N
XLogP1.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-thiabicyclo[2.2.2]octan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5R)-3-azabicyclo[3.2.1]octan-8-one
CID 98052490
(1R,5S)-8-thiabicyclo[3.2.1]octan-3-one
CID 10877220
tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone
CID 139469180
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dione
CID 68535573
(1S,6S)-bicyclo[4.2.1]nonan-9-one
CID 98153778
(1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 98047957
tetracyclo[6.2.2.23,6.02,7]tetradec-2(7)-ene
CID 15863501
tricyclo[6.2.1.02,7]undec-2(7)-ene-3,6-dione
CID 13070254
tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone
CID 155116648
5,6-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 86064761
(1R,4R)-5,6-dimethylidenebicyclo[2.2.2]octan-2-one
CID 13302880
2-cyclopropyl-5-(methylamino)-1,3-thiazol-4-one
CID 174513071

Frequently Asked Questions

What is the IUPAC name of 2-thiabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-thiabicyclo[2.2.2]octan-3-one (CID 54453308) is 2-thiabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-thiabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-thiabicyclo[2.2.2]octan-3-one is O=C1SC2CCC1CC2.
What is the InChIKey of 2-thiabicyclo[2.2.2]octan-3-one?
The InChIKey is WWLBCLDANTXYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10OS/c8-7-5-1-3-6(9-7)4-2-5/h5-6H,1-4H2.
What are the key properties of 2-thiabicyclo[2.2.2]octan-3-one?
2-thiabicyclo[2.2.2]octan-3-one has a molecular weight of 142.22 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 54453308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).