1-(5,6-dimethylcycloocta-1,3,5-trien-1-yl)-4-methylsulfonylbut-2-en-1-one

C15H20O3S — CID 123166721

IUPAC1-(5,6-dimethylcycloocta-1,3,5-trien-1-yl)-4-methylsulfonylbut-2-en-1-one
SMILESCC1=C(C)CCC(C(=O)C=CCS(C)(=O)=O)=CC=C1
InChIInChI=1S/C15H20O3S/c1-12-6-4-7-14(10-9-13(12)2)15(16)8-5-11-19(3,17)18/h4-8H,9-11H2,1-3H3
InChIKeyHCXNUOJYEGMDHO-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.77
Rot. Bonds4

About 1-(5,6-dimethylcycloocta-1,3,5-trien-1-yl)-4-methylsulfonylbut-2-en-1-one

1-(5,6-dimethylcycloocta-1,3,5-trien-1-yl)-4-methylsulfonylbut-2-en-1-one (PubChem CID 123166721) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-(5,6-dimethylcycloocta-1,3,5-trien-1-yl)-4-methylsulfonylbut-2-en-1-one.

Molecular Properties

Compound Name1-(5,6-dimethylcycloocta-1,3,5-trien-1-yl)-4-methylsulfonylbut-2-en-1-one
PubChem CID123166721
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name1-(5,6-dimethylcycloocta-1,3,5-trien-1-yl)-4-methylsulfonylbut-2-en-1-one
SMILESCC1=C(C)CCC(C(=O)C=CCS(C)(=O)=O)=CC=C1
InChIInChI=1S/C15H20O3S/c1-12-6-4-7-14(10-9-13(12)2)15(16)8-5-11-19(3,17)18/h4-8H,9-11H2,1-3H3
InChIKeyHCXNUOJYEGMDHO-UHFFFAOYSA-N
XLogP2.77
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethylcycloocta-1,3,5-trien-1-yl)-4-methylsulfonylbut-2-en-1-one?
The IUPAC name of 1-(5,6-dimethylcycloocta-1,3,5-trien-1-yl)-4-methylsulfonylbut-2-en-1-one (CID 123166721) is 1-(5,6-dimethylcycloocta-1,3,5-trien-1-yl)-4-methylsulfonylbut-2-en-1-one.
What is the SMILES notation for 1-(5,6-dimethylcycloocta-1,3,5-trien-1-yl)-4-methylsulfonylbut-2-en-1-one?
The canonical SMILES for 1-(5,6-dimethylcycloocta-1,3,5-trien-1-yl)-4-methylsulfonylbut-2-en-1-one is CC1=C(C)CCC(C(=O)C=CCS(C)(=O)=O)=CC=C1.
What is the InChIKey of 1-(5,6-dimethylcycloocta-1,3,5-trien-1-yl)-4-methylsulfonylbut-2-en-1-one?
The InChIKey is HCXNUOJYEGMDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-12-6-4-7-14(10-9-13(12)2)15(16)8-5-11-19(3,17)18/h4-8H,9-11H2,1-3H3.
What are the key properties of 1-(5,6-dimethylcycloocta-1,3,5-trien-1-yl)-4-methylsulfonylbut-2-en-1-one?
1-(5,6-dimethylcycloocta-1,3,5-trien-1-yl)-4-methylsulfonylbut-2-en-1-one has a molecular weight of 280.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethylcycloocta-1,3,5-trien-1-yl)-4-methylsulfonylbut-2-en-1-one is sourced from PubChem (CID 123166721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).