1-(3-ethenyl-2-ethyl-4-methylsulfonylcyclopenta-1,3-dien-1-yl)ethanone

C12H16O3S — CID 144612212

IUPAC1-(3-ethenyl-2-ethyl-4-methylsulfonylcyclopenta-1,3-dien-1-yl)ethanone
SMILESC=CC1=C(S(C)(=O)=O)CC(C(C)=O)=C1CC
InChIInChI=1S/C12H16O3S/c1-5-9-10(6-2)12(16(4,14)15)7-11(9)8(3)13/h6H,2,5,7H2,1,3-4H3
InChIKeyXIKOISKIYVAIKH-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.17
Rot. Bonds4

About 1-(3-ethenyl-2-ethyl-4-methylsulfonylcyclopenta-1,3-dien-1-yl)ethanone

1-(3-ethenyl-2-ethyl-4-methylsulfonylcyclopenta-1,3-dien-1-yl)ethanone (PubChem CID 144612212) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-(3-ethenyl-2-ethyl-4-methylsulfonylcyclopenta-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-ethenyl-2-ethyl-4-methylsulfonylcyclopenta-1,3-dien-1-yl)ethanone
PubChem CID144612212
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name1-(3-ethenyl-2-ethyl-4-methylsulfonylcyclopenta-1,3-dien-1-yl)ethanone
SMILESC=CC1=C(S(C)(=O)=O)CC(C(C)=O)=C1CC
InChIInChI=1S/C12H16O3S/c1-5-9-10(6-2)12(16(4,14)15)7-11(9)8(3)13/h6H,2,5,7H2,1,3-4H3
InChIKeyXIKOISKIYVAIKH-UHFFFAOYSA-N
XLogP2.17
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4Z,6E)-5-fluoro-4-methyl-6-methylsulfonylocta-1,4,6-trien-3-one
CID 155228051
1-(1,1-Dioxo-4-propyl-2,5-dihydrothiophen-3-yl)propan-1-one
CID 86057018
6-Methylidene-4-methylsulfonylcyclohexa-2,4-dien-1-one
CID 20643690
1-(3,4,7-Trimethyl-1,1-dioxo-2,7a-dihydro-1-benzothiophen-5-yl)ethanone
CID 23450684
2-Methylidene-4-methylsulfonylcyclohex-3-en-1-one
CID 57641818
1-(3-methylsulfonyl-6,7-dihydro-2H-inden-1-yl)ethanone
CID 60094017
3,5-Dimethyl-7,7-dioxo-7lambda6-thiabicyclo[2.2.1]hepta-3,5-dien-2-one
CID 70450456
1-[4-[Hydroxy(dimethyl)-lambda4-sulfanyl]-2-methylcyclopenta-1,3-dien-1-yl]ethanone
CID 90697675
(E)-1-methylsulfonylnon-5-en-4-one
CID 121306895
2-But-3-enylidene-4-methylsulfonylcyclohex-3-en-1-one
CID 123415015
4-Ethyl-1,1-dioxo-5-pent-2-en-3-ylthiophen-3-one
CID 123520612
(2E,3Z)-5-ethenyl-2,3-di(ethylidene)-1,1-dioxo-6-[(Z)-prop-1-enyl]thiopyran-4-one
CID 129074620

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethenyl-2-ethyl-4-methylsulfonylcyclopenta-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(3-ethenyl-2-ethyl-4-methylsulfonylcyclopenta-1,3-dien-1-yl)ethanone (CID 144612212) is 1-(3-ethenyl-2-ethyl-4-methylsulfonylcyclopenta-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(3-ethenyl-2-ethyl-4-methylsulfonylcyclopenta-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(3-ethenyl-2-ethyl-4-methylsulfonylcyclopenta-1,3-dien-1-yl)ethanone is C=CC1=C(S(C)(=O)=O)CC(C(C)=O)=C1CC.
What is the InChIKey of 1-(3-ethenyl-2-ethyl-4-methylsulfonylcyclopenta-1,3-dien-1-yl)ethanone?
The InChIKey is XIKOISKIYVAIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-5-9-10(6-2)12(16(4,14)15)7-11(9)8(3)13/h6H,2,5,7H2,1,3-4H3.
What are the key properties of 1-(3-ethenyl-2-ethyl-4-methylsulfonylcyclopenta-1,3-dien-1-yl)ethanone?
1-(3-ethenyl-2-ethyl-4-methylsulfonylcyclopenta-1,3-dien-1-yl)ethanone has a molecular weight of 240.32 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethenyl-2-ethyl-4-methylsulfonylcyclopenta-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 144612212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).