1-(8-thiabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one

C12H18OS — CID 171938405

IUPAC1-(8-thiabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
SMILESC=CCCC(=O)C1CC2CCC(C1)S2
InChIInChI=1S/C12H18OS/c1-2-3-4-12(13)9-7-10-5-6-11(8-9)14-10/h2,9-11H,1,3-8H2
InChIKeyIMTGYMFKAXBYAH-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.20
Rot. Bonds4

About 1-(8-thiabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one

1-(8-thiabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one (PubChem CID 171938405) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 1-(8-thiabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(8-thiabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
PubChem CID171938405
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name1-(8-thiabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
SMILESC=CCCC(=O)C1CC2CCC(C1)S2
InChIInChI=1S/C12H18OS/c1-2-3-4-12(13)9-7-10-5-6-11(8-9)14-10/h2,9-11H,1,3-8H2
InChIKeyIMTGYMFKAXBYAH-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(8-thiabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(8-thiabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one?
The IUPAC name of 1-(8-thiabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one (CID 171938405) is 1-(8-thiabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one.
What is the SMILES notation for 1-(8-thiabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one?
The canonical SMILES for 1-(8-thiabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one is C=CCCC(=O)C1CC2CCC(C1)S2.
What is the InChIKey of 1-(8-thiabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one?
The InChIKey is IMTGYMFKAXBYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-2-3-4-12(13)9-7-10-5-6-11(8-9)14-10/h2,9-11H,1,3-8H2.
What are the key properties of 1-(8-thiabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one?
1-(8-thiabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one has a molecular weight of 210.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-thiabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one is sourced from PubChem (CID 171938405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).