4-(2-methylsulfonylethyl)cyclohex-3-en-1-one

C9H14O3S — CID 83261747

IUPAC4-(2-methylsulfonylethyl)cyclohex-3-en-1-one
SMILESCS(=O)(=O)CCC1=CCC(=O)CC1
InChIInChI=1S/C9H14O3S/c1-13(11,12)7-6-8-2-4-9(10)5-3-8/h2H,3-7H2,1H3
InChIKeyMVJVVSNAMZFPIH-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.10
Rot. Bonds3

About 4-(2-methylsulfonylethyl)cyclohex-3-en-1-one

4-(2-methylsulfonylethyl)cyclohex-3-en-1-one (PubChem CID 83261747) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is 4-(2-methylsulfonylethyl)cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-(2-methylsulfonylethyl)cyclohex-3-en-1-one
PubChem CID83261747
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Name4-(2-methylsulfonylethyl)cyclohex-3-en-1-one
SMILESCS(=O)(=O)CCC1=CCC(=O)CC1
InChIInChI=1S/C9H14O3S/c1-13(11,12)7-6-8-2-4-9(10)5-3-8/h2H,3-7H2,1H3
InChIKeyMVJVVSNAMZFPIH-UHFFFAOYSA-N
XLogP1.10
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.10
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-(2-methylsulfonylethyl)cyclohex-3-en-1-one?
The IUPAC name of 4-(2-methylsulfonylethyl)cyclohex-3-en-1-one (CID 83261747) is 4-(2-methylsulfonylethyl)cyclohex-3-en-1-one.
What is the SMILES notation for 4-(2-methylsulfonylethyl)cyclohex-3-en-1-one?
The canonical SMILES for 4-(2-methylsulfonylethyl)cyclohex-3-en-1-one is CS(=O)(=O)CCC1=CCC(=O)CC1.
What is the InChIKey of 4-(2-methylsulfonylethyl)cyclohex-3-en-1-one?
The InChIKey is MVJVVSNAMZFPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-13(11,12)7-6-8-2-4-9(10)5-3-8/h2H,3-7H2,1H3.
What are the key properties of 4-(2-methylsulfonylethyl)cyclohex-3-en-1-one?
4-(2-methylsulfonylethyl)cyclohex-3-en-1-one has a molecular weight of 202.27 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylethyl)cyclohex-3-en-1-one is sourced from PubChem (CID 83261747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).