2-butyl-3-prop-2-enylsulfonylcyclohexa-2,5-diene-1,4-dione

C13H16O4S — CID 174469700

IUPAC2-butyl-3-prop-2-enylsulfonylcyclohexa-2,5-diene-1,4-dione
SMILESC=CCS(=O)(=O)C1=C(CCCC)C(=O)C=CC1=O
InChIInChI=1S/C13H16O4S/c1-3-5-6-10-11(14)7-8-12(15)13(10)18(16,17)9-4-2/h4,7-8H,2-3,5-6,9H2,1H3
InChIKeyAWSCZDUESZYYMP-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.74
Rot. Bonds6

About 2-butyl-3-prop-2-enylsulfonylcyclohexa-2,5-diene-1,4-dione

2-butyl-3-prop-2-enylsulfonylcyclohexa-2,5-diene-1,4-dione (PubChem CID 174469700) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-butyl-3-prop-2-enylsulfonylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-butyl-3-prop-2-enylsulfonylcyclohexa-2,5-diene-1,4-dione
PubChem CID174469700
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name2-butyl-3-prop-2-enylsulfonylcyclohexa-2,5-diene-1,4-dione
SMILESC=CCS(=O)(=O)C1=C(CCCC)C(=O)C=CC1=O
InChIInChI=1S/C13H16O4S/c1-3-5-6-10-11(14)7-8-12(15)13(10)18(16,17)9-4-2/h4,7-8H,2-3,5-6,9H2,1H3
InChIKeyAWSCZDUESZYYMP-UHFFFAOYSA-N
XLogP1.74
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(3-Methylsulfonyl-2-oxopropyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one
CID 177853754
2-Dodecyl-5-methylsulfinylcyclohexa-2,5-diene-1,4-dione
CID 20686428
(E)-5-butylsulfonylundec-4-en-6-one
CID 59117740
5-(2-Methylprop-2-enoyl)-2-[4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-dien-1-yl]sulfonylcyclohexa-2,4-dien-1-one
CID 68652219
5-Butylsulfonylundec-4-en-6-one
CID 73685134
2-(6-Oxo-4-pentylcyclohexa-1,3-dien-1-yl)sulfonyl-5-pentylcyclohexa-2,4-dien-1-one
CID 89598453
1-(5,6-Dimethylcycloocta-1,3,5-trien-1-yl)-4-methylsulfonylbut-2-en-1-one
CID 123166721
2-But-3-enylidene-4-methylsulfonylcyclohex-3-en-1-one
CID 123415015
1-(4-Propan-2-ylsulfonylcyclohepta-1,3-dien-1-yl)propan-1-one
CID 131969235
(E)-1-[2,6,6-tris(methylsulfonyl)cyclohex-2-en-1-yl]but-2-en-1-one
CID 135221191
1-(6-Ethylsulfonylcyclohexen-1-yl)ethanone
CID 148697819
2,2-Dioxo-1,3,4,9-tetrahydrobenzo[f][2]benzothiole-5,8-dione
CID 10377412

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-prop-2-enylsulfonylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-butyl-3-prop-2-enylsulfonylcyclohexa-2,5-diene-1,4-dione (CID 174469700) is 2-butyl-3-prop-2-enylsulfonylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-butyl-3-prop-2-enylsulfonylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-butyl-3-prop-2-enylsulfonylcyclohexa-2,5-diene-1,4-dione is C=CCS(=O)(=O)C1=C(CCCC)C(=O)C=CC1=O.
What is the InChIKey of 2-butyl-3-prop-2-enylsulfonylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is AWSCZDUESZYYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-3-5-6-10-11(14)7-8-12(15)13(10)18(16,17)9-4-2/h4,7-8H,2-3,5-6,9H2,1H3.
What are the key properties of 2-butyl-3-prop-2-enylsulfonylcyclohexa-2,5-diene-1,4-dione?
2-butyl-3-prop-2-enylsulfonylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 268.33 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-prop-2-enylsulfonylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 174469700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).