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

C11H18O2S — CID 130900751

IUPAC5,5-dimethyl-3-(2-methylsulfinylethyl)cyclohex-2-en-1-one
SMILESCS(=O)CCC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C11H18O2S/c1-11(2)7-9(4-5-14(3)13)6-10(12)8-11/h6H,4-5,7-8H2,1-3H3
InChIKeyZUDNQMWJTSIVDI-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.07
Rot. Bonds3

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

5,5-dimethyl-3-(2-methylsulfinylethyl)cyclohex-2-en-1-one (PubChem CID 130900751) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 5,5-dimethyl-3-(2-methylsulfinylethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(2-methylsulfinylethyl)cyclohex-2-en-1-one
PubChem CID130900751
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name5,5-dimethyl-3-(2-methylsulfinylethyl)cyclohex-2-en-1-one
SMILESCS(=O)CCC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C11H18O2S/c1-11(2)7-9(4-5-14(3)13)6-10(12)8-11/h6H,4-5,7-8H2,1-3H3
InChIKeyZUDNQMWJTSIVDI-UHFFFAOYSA-N
XLogP2.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(2-methylsulfinylethyl)cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-(2-methylsulfinylethyl)cyclohex-2-en-1-one (CID 130900751) is 5,5-dimethyl-3-(2-methylsulfinylethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-(2-methylsulfinylethyl)cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-(2-methylsulfinylethyl)cyclohex-2-en-1-one is CS(=O)CCC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-3-(2-methylsulfinylethyl)cyclohex-2-en-1-one?
The InChIKey is ZUDNQMWJTSIVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c1-11(2)7-9(4-5-14(3)13)6-10(12)8-11/h6H,4-5,7-8H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-(2-methylsulfinylethyl)cyclohex-2-en-1-one?
5,5-dimethyl-3-(2-methylsulfinylethyl)cyclohex-2-en-1-one has a molecular weight of 214.33 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(2-methylsulfinylethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 130900751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).