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

C15H14OS — CID 64982101

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)C1Cc2ccccc21
InChIInChI=1S/C15H14OS/c16-15(8-7-12-5-3-9-17-12)14-10-11-4-1-2-6-13(11)14/h1-6,9,14H,7-8,10H2
InChIKeyJNQPYSHRVLQHDN-UHFFFAOYSA-N
MW242.34 g/mol
LogP3.59
Rot. Bonds4

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-thiophen-2-ylpropan-1-one (PubChem CID 64982101) has the molecular formula C15H14OS and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-thiophen-2-ylpropan-1-one
PubChem CID64982101
Molecular FormulaC15H14OS
Molecular Weight242.34 g/mol
Exact Mass242.08
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)C1Cc2ccccc21
InChIInChI=1S/C15H14OS/c16-15(8-7-12-5-3-9-17-12)14-10-11-4-1-2-6-13(11)14/h1-6,9,14H,7-8,10H2
InChIKeyJNQPYSHRVLQHDN-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-thiophen-2-ylpropan-1-one with MolForge

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Related Compounds

1-cyclobutyl-3-thiophen-2-ylpropan-1-one
CID 64982146
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one
CID 64982056
N-(2-thiophen-2-ylethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260690
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-phenylethanone
CID 23248
4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid
CID 155638342
1-(4,4-difluorocyclohexyl)-3-thiophen-2-ylpropan-1-one
CID 105101468
1-pyrrolidin-3-yl-3-thiophen-2-ylpropan-1-one
CID 116568317
1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-4-thiophen-2-ylbutan-1-one
CID 105115445
bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide
CID 22956884
N-(2,3-dihydro-1-benzofuran-3-yl)-3-thiophen-2-ylpropanamide
CID 110751628
1-(2,3-dihydro-1H-inden-2-yl)-3-(2-thiophen-2-ylethyl)urea
CID 3496710
4-oxo-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1H-naphthalene-2-carboxamide
CID 110677737

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-thiophen-2-ylpropan-1-one (CID 64982101) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-thiophen-2-ylpropan-1-one?
The InChIKey is JNQPYSHRVLQHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14OS/c16-15(8-7-12-5-3-9-17-12)14-10-11-4-1-2-6-13(11)14/h1-6,9,14H,7-8,10H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-thiophen-2-ylpropan-1-one?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-thiophen-2-ylpropan-1-one has a molecular weight of 242.34 g/mol, XLogP of 3.59, 4 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-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 64982101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).