4-(3-methylsulfonylcyclohexyl)cyclohex-3-en-1-one

C13H20O3S — CID 83262497

IUPAC4-(3-methylsulfonylcyclohexyl)cyclohex-3-en-1-one
SMILESCS(=O)(=O)C1CCCC(C2=CCC(=O)CC2)C1
InChIInChI=1S/C13H20O3S/c1-17(15,16)13-4-2-3-11(9-13)10-5-7-12(14)8-6-10/h5,11,13H,2-4,6-9H2,1H3
InChIKeyDCNXCVUADMVADL-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.27
Rot. Bonds2

About 4-(3-methylsulfonylcyclohexyl)cyclohex-3-en-1-one

4-(3-methylsulfonylcyclohexyl)cyclohex-3-en-1-one (PubChem CID 83262497) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-(3-methylsulfonylcyclohexyl)cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-(3-methylsulfonylcyclohexyl)cyclohex-3-en-1-one
PubChem CID83262497
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name4-(3-methylsulfonylcyclohexyl)cyclohex-3-en-1-one
SMILESCS(=O)(=O)C1CCCC(C2=CCC(=O)CC2)C1
InChIInChI=1S/C13H20O3S/c1-17(15,16)13-4-2-3-11(9-13)10-5-7-12(14)8-6-10/h5,11,13H,2-4,6-9H2,1H3
InChIKeyDCNXCVUADMVADL-UHFFFAOYSA-N
XLogP2.27
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylcyclohexyl)cyclohex-3-en-1-one?
The IUPAC name of 4-(3-methylsulfonylcyclohexyl)cyclohex-3-en-1-one (CID 83262497) is 4-(3-methylsulfonylcyclohexyl)cyclohex-3-en-1-one.
What is the SMILES notation for 4-(3-methylsulfonylcyclohexyl)cyclohex-3-en-1-one?
The canonical SMILES for 4-(3-methylsulfonylcyclohexyl)cyclohex-3-en-1-one is CS(=O)(=O)C1CCCC(C2=CCC(=O)CC2)C1.
What is the InChIKey of 4-(3-methylsulfonylcyclohexyl)cyclohex-3-en-1-one?
The InChIKey is DCNXCVUADMVADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-17(15,16)13-4-2-3-11(9-13)10-5-7-12(14)8-6-10/h5,11,13H,2-4,6-9H2,1H3.
What are the key properties of 4-(3-methylsulfonylcyclohexyl)cyclohex-3-en-1-one?
4-(3-methylsulfonylcyclohexyl)cyclohex-3-en-1-one has a molecular weight of 256.37 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylcyclohexyl)cyclohex-3-en-1-one is sourced from PubChem (CID 83262497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).