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

C14H12OS — CID 66419552

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethanone
SMILESO=C(CC1Cc2ccccc21)c1cccs1
InChIInChI=1S/C14H12OS/c15-13(14-6-3-7-16-14)9-11-8-10-4-1-2-5-12(10)11/h1-7,11H,8-9H2
InChIKeyIYFZVFPPTWDPTL-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.66
Rot. Bonds3

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethanone (PubChem CID 66419552) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethanone
PubChem CID66419552
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethanone
SMILESO=C(CC1Cc2ccccc21)c1cccs1
InChIInChI=1S/C14H12OS/c15-13(14-6-3-7-16-14)9-11-8-10-4-1-2-5-12(10)11/h1-7,11H,8-9H2
InChIKeyIYFZVFPPTWDPTL-UHFFFAOYSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone
CID 66417221
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-iodophenyl)ethanone
CID 115780262
2-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)morpholin-3-yl]-1-thiophen-2-ylethanone
CID 122143504
2-(azetidin-3-yl)-1-thiophen-2-ylethanone
CID 116582435
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-quinoxalin-5-ylethanone
CID 105112421
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methylfuran-2-yl)ethanone
CID 104799663
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 115780164
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxo-4-thiophen-2-ylbutanamide
CID 166244952
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-5-iodophenyl)ethanone
CID 114026848
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one
CID 103453062
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612545
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-4-ylbutan-2-one
CID 105112292

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethanone?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethanone (CID 66419552) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethanone?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethanone is O=C(CC1Cc2ccccc21)c1cccs1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethanone?
The InChIKey is IYFZVFPPTWDPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS/c15-13(14-6-3-7-16-14)9-11-8-10-4-1-2-5-12(10)11/h1-7,11H,8-9H2.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethanone?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethanone has a molecular weight of 228.32 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethanone is sourced from PubChem (CID 66419552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).