1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-fluorophenyl)sulfanylpropan-2-one

C17H15FOS — CID 66416842

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-fluorophenyl)sulfanylpropan-2-one
SMILESO=C(CSc1cccc(F)c1)CC1Cc2ccccc21
InChIInChI=1S/C17H15FOS/c18-14-5-3-6-16(10-14)20-11-15(19)9-13-8-12-4-1-2-7-17(12)13/h1-7,10,13H,8-9,11H2
InChIKeyLUHVESJWMWVOPT-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.22
Rot. Bonds5

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-fluorophenyl)sulfanylpropan-2-one

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-fluorophenyl)sulfanylpropan-2-one (PubChem CID 66416842) has the molecular formula C17H15FOS and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-fluorophenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-fluorophenyl)sulfanylpropan-2-one
PubChem CID66416842
Molecular FormulaC17H15FOS
Molecular Weight286.37 g/mol
Exact Mass286.08
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-fluorophenyl)sulfanylpropan-2-one
SMILESO=C(CSc1cccc(F)c1)CC1Cc2ccccc21
InChIInChI=1S/C17H15FOS/c18-14-5-3-6-16(10-14)20-11-15(19)9-13-8-12-4-1-2-7-17(12)13/h1-7,10,13H,8-9,11H2
InChIKeyLUHVESJWMWVOPT-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-fluorophenyl)sulfanylpropan-2-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-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-fluorophenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-fluorophenyl)sulfanylpropan-2-one (CID 66416842) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-fluorophenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-fluorophenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-fluorophenyl)sulfanylpropan-2-one is O=C(CSc1cccc(F)c1)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-fluorophenyl)sulfanylpropan-2-one?
The InChIKey is LUHVESJWMWVOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FOS/c18-14-5-3-6-16(10-14)20-11-15(19)9-13-8-12-4-1-2-7-17(12)13/h1-7,10,13H,8-9,11H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-fluorophenyl)sulfanylpropan-2-one?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-fluorophenyl)sulfanylpropan-2-one has a molecular weight of 286.37 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-fluorophenyl)sulfanylpropan-2-one is sourced from PubChem (CID 66416842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).