1-(4-phenylsulfanylcyclopenten-1-yl)ethanone

C13H14OS — CID 11458641

IUPAC1-(4-phenylsulfanylcyclopenten-1-yl)ethanone
SMILESCC(=O)C1=CCC(Sc2ccccc2)C1
InChIInChI=1S/C13H14OS/c1-10(14)11-7-8-13(9-11)15-12-5-3-2-4-6-12/h2-7,13H,8-9H2,1H3
InChIKeyVUAIUMFYYSGIHU-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.46
Rot. Bonds3

About 1-(4-phenylsulfanylcyclopenten-1-yl)ethanone

1-(4-phenylsulfanylcyclopenten-1-yl)ethanone (PubChem CID 11458641) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-(4-phenylsulfanylcyclopenten-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-phenylsulfanylcyclopenten-1-yl)ethanone
PubChem CID11458641
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name1-(4-phenylsulfanylcyclopenten-1-yl)ethanone
SMILESCC(=O)C1=CCC(Sc2ccccc2)C1
InChIInChI=1S/C13H14OS/c1-10(14)11-7-8-13(9-11)15-12-5-3-2-4-6-12/h2-7,13H,8-9H2,1H3
InChIKeyVUAIUMFYYSGIHU-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylcyclopenten-1-yl)ethanone
CID 67159901
5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 13220904
bis[4-(4-acetylphenyl)sulfanylphenyl]-(4-phenylsulfanylcyclohexyl)sulfanium
CID 153435583
methyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate
CID 154716871
1-(4-cyclohexylsulfanylphenyl)ethanone
CID 60885973
1-[(4S)-4-prop-1-en-2-ylcyclopenten-1-yl]ethanone
CID 45085864
[(1R,3S)-3-phenylsulfanylcyclohexyl] acetate
CID 10890339
(3R)-3-phenylsulfanylcyclopentan-1-one
CID 71347132
ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate
CID 101458998
[(3S,4R)-3,4-diethylcyclopentyl]sulfanylbenzene
CID 134454735
trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid
CID 130835680
3-phenylsulfanylcyclobutan-1-amine
CID 117033262

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylsulfanylcyclopenten-1-yl)ethanone?
The IUPAC name of 1-(4-phenylsulfanylcyclopenten-1-yl)ethanone (CID 11458641) is 1-(4-phenylsulfanylcyclopenten-1-yl)ethanone.
What is the SMILES notation for 1-(4-phenylsulfanylcyclopenten-1-yl)ethanone?
The canonical SMILES for 1-(4-phenylsulfanylcyclopenten-1-yl)ethanone is CC(=O)C1=CCC(Sc2ccccc2)C1.
What is the InChIKey of 1-(4-phenylsulfanylcyclopenten-1-yl)ethanone?
The InChIKey is VUAIUMFYYSGIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS/c1-10(14)11-7-8-13(9-11)15-12-5-3-2-4-6-12/h2-7,13H,8-9H2,1H3.
What are the key properties of 1-(4-phenylsulfanylcyclopenten-1-yl)ethanone?
1-(4-phenylsulfanylcyclopenten-1-yl)ethanone has a molecular weight of 218.32 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylsulfanylcyclopenten-1-yl)ethanone is sourced from PubChem (CID 11458641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).