2-but-3-enylidene-4-methylsulfonylcyclohex-3-en-1-one

C11H14O3S — CID 123415015

IUPAC2-but-3-enylidene-4-methylsulfonylcyclohex-3-en-1-one
SMILESC=CCC=C1C=C(S(C)(=O)=O)CCC1=O
InChIInChI=1S/C11H14O3S/c1-3-4-5-9-8-10(15(2,13)14)6-7-11(9)12/h3,5,8H,1,4,6-7H2,2H3
InChIKeyPATYOXXPEZPTNJ-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.78
Rot. Bonds3

About 2-but-3-enylidene-4-methylsulfonylcyclohex-3-en-1-one

2-but-3-enylidene-4-methylsulfonylcyclohex-3-en-1-one (PubChem CID 123415015) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-but-3-enylidene-4-methylsulfonylcyclohex-3-en-1-one.

Molecular Properties

Compound Name2-but-3-enylidene-4-methylsulfonylcyclohex-3-en-1-one
PubChem CID123415015
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name2-but-3-enylidene-4-methylsulfonylcyclohex-3-en-1-one
SMILESC=CCC=C1C=C(S(C)(=O)=O)CCC1=O
InChIInChI=1S/C11H14O3S/c1-3-4-5-9-8-10(15(2,13)14)6-7-11(9)12/h3,5,8H,1,4,6-7H2,2H3
InChIKeyPATYOXXPEZPTNJ-UHFFFAOYSA-N
XLogP1.78
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1,1,1-trifluoro-3-methylidene-6-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)hepta-4,6-dien-2-one
CID 145279237
(4Z,6E)-5-fluoro-4-methyl-6-methylsulfonylocta-1,4,6-trien-3-one
CID 155228051
Propionylthiopyrandione
CID 129786272
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
6-methyl-2,2-dioxo-6,7-dihydro-1H-isothiochromen-4-one
CID 67555557
5-Methyl-2-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one
CID 68846809
5-Acetyl-2-(4-acetyl-6-oxocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one
CID 68880778
3-Acetyl-6-(4-acetyl-6-oxocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one
CID 68880779
3,5-Dimethyl-7,7-dioxo-7lambda6-thiabicyclo[2.2.1]hepta-3,5-dien-2-one
CID 70450456

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enylidene-4-methylsulfonylcyclohex-3-en-1-one?
The IUPAC name of 2-but-3-enylidene-4-methylsulfonylcyclohex-3-en-1-one (CID 123415015) is 2-but-3-enylidene-4-methylsulfonylcyclohex-3-en-1-one.
What is the SMILES notation for 2-but-3-enylidene-4-methylsulfonylcyclohex-3-en-1-one?
The canonical SMILES for 2-but-3-enylidene-4-methylsulfonylcyclohex-3-en-1-one is C=CCC=C1C=C(S(C)(=O)=O)CCC1=O.
What is the InChIKey of 2-but-3-enylidene-4-methylsulfonylcyclohex-3-en-1-one?
The InChIKey is PATYOXXPEZPTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-3-4-5-9-8-10(15(2,13)14)6-7-11(9)12/h3,5,8H,1,4,6-7H2,2H3.
What are the key properties of 2-but-3-enylidene-4-methylsulfonylcyclohex-3-en-1-one?
2-but-3-enylidene-4-methylsulfonylcyclohex-3-en-1-one has a molecular weight of 226.30 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enylidene-4-methylsulfonylcyclohex-3-en-1-one is sourced from PubChem (CID 123415015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).