5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-one

C12H20O3S — CID 65177241

IUPAC5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(CCCS(C)(=O)=O)C1
InChIInChI=1S/C12H20O3S/c1-12(2)8-10(7-11(13)9-12)5-4-6-16(3,14)15/h7H,4-6,8-9H2,1-3H3
InChIKeyQZFRYFOLDJAKLS-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.13
Rot. Bonds4

About 5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-one

5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-one (PubChem CID 65177241) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-one
PubChem CID65177241
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(CCCS(C)(=O)=O)C1
InChIInChI=1S/C12H20O3S/c1-12(2)8-10(7-11(13)9-12)5-4-6-16(3,14)15/h7H,4-6,8-9H2,1-3H3
InChIKeyQZFRYFOLDJAKLS-UHFFFAOYSA-N
XLogP2.13
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-one (CID 65177241) is 5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-one is CC1(C)CC(=O)C=C(CCCS(C)(=O)=O)C1.
What is the InChIKey of 5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-one?
The InChIKey is QZFRYFOLDJAKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-12(2)8-10(7-11(13)9-12)5-4-6-16(3,14)15/h7H,4-6,8-9H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-one?
5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-one has a molecular weight of 244.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(3-methylsulfonylpropyl)cyclohex-2-en-1-one is sourced from PubChem (CID 65177241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).