3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-one

C13H22O3S — CID 65176849

IUPAC3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCCS(=O)(=O)CCCC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C13H22O3S/c1-4-17(15,16)7-5-6-11-8-12(14)10-13(2,3)9-11/h8H,4-7,9-10H2,1-3H3
InChIKeyNDCVZNLKCMINBA-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.52
Rot. Bonds5

About 3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-one

3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 65176849) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is 3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID65176849
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCCS(=O)(=O)CCCC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C13H22O3S/c1-4-17(15,16)7-5-6-11-8-12(14)10-13(2,3)9-11/h8H,4-7,9-10H2,1-3H3
InChIKeyNDCVZNLKCMINBA-UHFFFAOYSA-N
XLogP2.52
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-one (CID 65176849) is 3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-one is CCS(=O)(=O)CCCC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is NDCVZNLKCMINBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-4-17(15,16)7-5-6-11-8-12(14)10-13(2,3)9-11/h8H,4-7,9-10H2,1-3H3.
What are the key properties of 3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-one?
3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 258.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 65176849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).