1-[3-(3-fluorothiolan-3-yl)phenyl]ethanone

C12H13FOS — CID 84725536

IUPAC1-[3-(3-fluorothiolan-3-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(C2(F)CCSC2)c1
InChIInChI=1S/C12H13FOS/c1-9(14)10-3-2-4-11(7-10)12(13)5-6-15-8-12/h2-4,7H,5-6,8H2,1H3
InChIKeyUBTQCAZKZWWBFL-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.19
Rot. Bonds2

About 1-[3-(3-fluorothiolan-3-yl)phenyl]ethanone

1-[3-(3-fluorothiolan-3-yl)phenyl]ethanone (PubChem CID 84725536) has the molecular formula C12H13FOS and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-[3-(3-fluorothiolan-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-fluorothiolan-3-yl)phenyl]ethanone
PubChem CID84725536
Molecular FormulaC12H13FOS
Molecular Weight224.30 g/mol
Exact Mass224.07
IUPAC Name1-[3-(3-fluorothiolan-3-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(C2(F)CCSC2)c1
InChIInChI=1S/C12H13FOS/c1-9(14)10-3-2-4-11(7-10)12(13)5-6-15-8-12/h2-4,7H,5-6,8H2,1H3
InChIKeyUBTQCAZKZWWBFL-UHFFFAOYSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[3-(3-fluorothiolan-3-yl)phenyl]ethanone 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-[3-(3-fluorothiolan-3-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(3-fluorothiolan-3-yl)phenyl]ethanone (CID 84725536) is 1-[3-(3-fluorothiolan-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(3-fluorothiolan-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(3-fluorothiolan-3-yl)phenyl]ethanone is CC(=O)c1cccc(C2(F)CCSC2)c1.
What is the InChIKey of 1-[3-(3-fluorothiolan-3-yl)phenyl]ethanone?
The InChIKey is UBTQCAZKZWWBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FOS/c1-9(14)10-3-2-4-11(7-10)12(13)5-6-15-8-12/h2-4,7H,5-6,8H2,1H3.
What are the key properties of 1-[3-(3-fluorothiolan-3-yl)phenyl]ethanone?
1-[3-(3-fluorothiolan-3-yl)phenyl]ethanone has a molecular weight of 224.30 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluorothiolan-3-yl)phenyl]ethanone is sourced from PubChem (CID 84725536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).