2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)sulfanylacetaldehyde

C11H16O2S — CID 12669837

IUPAC2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)sulfanylacetaldehyde
SMILESCC1=C(SCC=O)C(=O)CC(C)(C)C1
InChIInChI=1S/C11H16O2S/c1-8-6-11(2,3)7-9(13)10(8)14-5-4-12/h4H,5-7H2,1-3H3
InChIKeyJFFHIVUMHSBKBL-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.58
Rot. Bonds3

About 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)sulfanylacetaldehyde

2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)sulfanylacetaldehyde (PubChem CID 12669837) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)sulfanylacetaldehyde.

Molecular Properties

Compound Name2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)sulfanylacetaldehyde
PubChem CID12669837
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)sulfanylacetaldehyde
SMILESCC1=C(SCC=O)C(=O)CC(C)(C)C1
InChIInChI=1S/C11H16O2S/c1-8-6-11(2,3)7-9(13)10(8)14-5-4-12/h4H,5-7H2,1-3H3
InChIKeyJFFHIVUMHSBKBL-UHFFFAOYSA-N
XLogP2.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethanamine;2,3,5,5-tetramethylcyclohex-2-en-1-one
CID 175273412
3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one
CID 15673983
2-isocyano-3,5,5-trimethylcyclohex-2-en-1-one
CID 175841517
2,4,4-trimethyl-6-oxocyclohexene-1-carbonitrile
CID 22623478
ethane;1,2,4,4-tetramethylcyclopentene
CID 144931776
3,5,5-trimethyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one
CID 13156828
(5,5-dimethyl-2-methylsulfanyl-3-oxocyclohexen-1-yl) acetate
CID 20762739
2-anilino-3,5,5-trimethylcyclohex-2-en-1-one
CID 141490074
2-(4-chlorophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 4737759
2-butan-2-ylidene-5,5-dimethylcyclohexane-1,3-dione
CID 89184950
(2E)-5,5-dimethyl-3-methylidene-2-propylidenecyclohexan-1-one
CID 163368977
2-(2,6,6-trimethyl-4-oxocyclohexen-1-yl)acetaldehyde
CID 71414209

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)sulfanylacetaldehyde?
The IUPAC name of 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)sulfanylacetaldehyde (CID 12669837) is 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)sulfanylacetaldehyde.
What is the SMILES notation for 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)sulfanylacetaldehyde?
The canonical SMILES for 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)sulfanylacetaldehyde is CC1=C(SCC=O)C(=O)CC(C)(C)C1.
What is the InChIKey of 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)sulfanylacetaldehyde?
The InChIKey is JFFHIVUMHSBKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-8-6-11(2,3)7-9(13)10(8)14-5-4-12/h4H,5-7H2,1-3H3.
What are the key properties of 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)sulfanylacetaldehyde?
2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)sulfanylacetaldehyde has a molecular weight of 212.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)sulfanylacetaldehyde is sourced from PubChem (CID 12669837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).