cycloocten-1-yl(thiolan-2-yl)methanone

C13H20OS — CID 106652102

IUPACcycloocten-1-yl(thiolan-2-yl)methanone
SMILESO=C(C1=CCCCCCC1)C1CCCS1
InChIInChI=1S/C13H20OS/c14-13(12-9-6-10-15-12)11-7-4-2-1-3-5-8-11/h7,12H,1-6,8-10H2
InChIKeyPQIZWWCUORFITE-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.73
Rot. Bonds2

About cycloocten-1-yl(thiolan-2-yl)methanone

cycloocten-1-yl(thiolan-2-yl)methanone (PubChem CID 106652102) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is cycloocten-1-yl(thiolan-2-yl)methanone.

Molecular Properties

Compound Namecycloocten-1-yl(thiolan-2-yl)methanone
PubChem CID106652102
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Namecycloocten-1-yl(thiolan-2-yl)methanone
SMILESO=C(C1=CCCCCCC1)C1CCCS1
InChIInChI=1S/C13H20OS/c14-13(12-9-6-10-15-12)11-7-4-2-1-3-5-8-11/h7,12H,1-6,8-10H2
InChIKeyPQIZWWCUORFITE-UHFFFAOYSA-N
XLogP3.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze cycloocten-1-yl(thiolan-2-yl)methanone 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 cycloocten-1-yl(thiolan-2-yl)methanone?
The IUPAC name of cycloocten-1-yl(thiolan-2-yl)methanone (CID 106652102) is cycloocten-1-yl(thiolan-2-yl)methanone.
What is the SMILES notation for cycloocten-1-yl(thiolan-2-yl)methanone?
The canonical SMILES for cycloocten-1-yl(thiolan-2-yl)methanone is O=C(C1=CCCCCCC1)C1CCCS1.
What is the InChIKey of cycloocten-1-yl(thiolan-2-yl)methanone?
The InChIKey is PQIZWWCUORFITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c14-13(12-9-6-10-15-12)11-7-4-2-1-3-5-8-11/h7,12H,1-6,8-10H2.
What are the key properties of cycloocten-1-yl(thiolan-2-yl)methanone?
cycloocten-1-yl(thiolan-2-yl)methanone has a molecular weight of 224.37 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloocten-1-yl(thiolan-2-yl)methanone is sourced from PubChem (CID 106652102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).