2-[(E)-4-(benzenesulfinyl)but-3-enyl]cyclopentan-1-one

C15H18O2S — CID 10264704

IUPAC2-[(E)-4-(benzenesulfinyl)but-3-enyl]cyclopentan-1-one
SMILESO=C1CCCC1CC/C=C/S(=O)c1ccccc1
InChIInChI=1S/C15H18O2S/c16-15-11-6-8-13(15)7-4-5-12-18(17)14-9-2-1-3-10-14/h1-3,5,9-10,12-13H,4,6-8,11H2/b12-5+
InChIKeyABUNFOLOMXWRRD-LFYBBSHMSA-N
MW262.37 g/mol
LogP3.46
Rot. Bonds5

About 2-[(E)-4-(benzenesulfinyl)but-3-enyl]cyclopentan-1-one

2-[(E)-4-(benzenesulfinyl)but-3-enyl]cyclopentan-1-one (PubChem CID 10264704) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-[(E)-4-(benzenesulfinyl)but-3-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[(E)-4-(benzenesulfinyl)but-3-enyl]cyclopentan-1-one
PubChem CID10264704
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name2-[(E)-4-(benzenesulfinyl)but-3-enyl]cyclopentan-1-one
SMILESO=C1CCCC1CC/C=C/S(=O)c1ccccc1
InChIInChI=1S/C15H18O2S/c16-15-11-6-8-13(15)7-4-5-12-18(17)14-9-2-1-3-10-14/h1-3,5,9-10,12-13H,4,6-8,11H2/b12-5+
InChIKeyABUNFOLOMXWRRD-LFYBBSHMSA-N
XLogP3.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(Phenylsulfonyl)methyl]-1,3-cyclohexanedione
CID 1486429
2-(2-(Phenylsulfonyl)-2,3-butadienyl)cyclohexanone
CID 379026
2-Methyl-3-(phenylsulfanyl)cyclopentan-1-one
CID 64904469
3-(((4-Fluorophenyl)sulfonyl)methyl)cyclopentan-1-one
CID 134820878
2-(2,2-Bis-benzenesulfonyl-ethyl)-cyclopentanone
CID 555498
Cyclohexanone, 2-[2,2-bis(phenylsulfonyl)ethyl]-
CID 555540
2-[(3Z)-4-(phenylsulfanyl)-3-butenyl]cyclopentanone
CID 10037582
Cyclohexanone, 2-[(4-methylphenyl)sulfinyl]-
CID 10331683
(E,6R)-8-(benzenesulfonyl)-2,6-dimethyloct-7-en-4-one
CID 10968413
2-[(Z)-4-(benzenesulfinyl)but-3-enyl]cyclopentan-1-one
CID 11777502
2-Methyl-6-phenylsulfanylcyclohexan-1-one
CID 12236131
2-(3-Phenylsulfanylpropyl)cyclohexan-1-one
CID 12628199

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(benzenesulfinyl)but-3-enyl]cyclopentan-1-one?
The IUPAC name of 2-[(E)-4-(benzenesulfinyl)but-3-enyl]cyclopentan-1-one (CID 10264704) is 2-[(E)-4-(benzenesulfinyl)but-3-enyl]cyclopentan-1-one.
What is the SMILES notation for 2-[(E)-4-(benzenesulfinyl)but-3-enyl]cyclopentan-1-one?
The canonical SMILES for 2-[(E)-4-(benzenesulfinyl)but-3-enyl]cyclopentan-1-one is O=C1CCCC1CC/C=C/S(=O)c1ccccc1.
What is the InChIKey of 2-[(E)-4-(benzenesulfinyl)but-3-enyl]cyclopentan-1-one?
The InChIKey is ABUNFOLOMXWRRD-LFYBBSHMSA-N. The full InChI is InChI=1S/C15H18O2S/c16-15-11-6-8-13(15)7-4-5-12-18(17)14-9-2-1-3-10-14/h1-3,5,9-10,12-13H,4,6-8,11H2/b12-5+.
What are the key properties of 2-[(E)-4-(benzenesulfinyl)but-3-enyl]cyclopentan-1-one?
2-[(E)-4-(benzenesulfinyl)but-3-enyl]cyclopentan-1-one has a molecular weight of 262.37 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(benzenesulfinyl)but-3-enyl]cyclopentan-1-one is sourced from PubChem (CID 10264704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).