3-ethylsulfinyl-5,5-dimethylcyclohex-2-en-1-one

C10H16O2S — CID 12634409

IUPAC3-ethylsulfinyl-5,5-dimethylcyclohex-2-en-1-one
SMILESCCS(=O)C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C10H16O2S/c1-4-13(12)9-5-8(11)6-10(2,3)7-9/h5H,4,6-7H2,1-3H3
InChIKeyPSHQEHVMZVBYHG-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.03
Rot. Bonds2

About 3-ethylsulfinyl-5,5-dimethylcyclohex-2-en-1-one

3-ethylsulfinyl-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 12634409) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 3-ethylsulfinyl-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-ethylsulfinyl-5,5-dimethylcyclohex-2-en-1-one
PubChem CID12634409
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name3-ethylsulfinyl-5,5-dimethylcyclohex-2-en-1-one
SMILESCCS(=O)C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C10H16O2S/c1-4-13(12)9-5-8(11)6-10(2,3)7-9/h5H,4,6-7H2,1-3H3
InChIKeyPSHQEHVMZVBYHG-UHFFFAOYSA-N
XLogP2.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfinyl-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-ethylsulfinyl-5,5-dimethylcyclohex-2-en-1-one (CID 12634409) is 3-ethylsulfinyl-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-ethylsulfinyl-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-ethylsulfinyl-5,5-dimethylcyclohex-2-en-1-one is CCS(=O)C1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 3-ethylsulfinyl-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is PSHQEHVMZVBYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-4-13(12)9-5-8(11)6-10(2,3)7-9/h5H,4,6-7H2,1-3H3.
What are the key properties of 3-ethylsulfinyl-5,5-dimethylcyclohex-2-en-1-one?
3-ethylsulfinyl-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 200.30 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfinyl-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 12634409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).