2-(4,4-dimethyl-2,6-dioxocyclohexyl)sulfanyl-5,5-dimethylcyclohexane-1,3-dione

C16H22O4S — CID 12664449

IUPAC2-(4,4-dimethyl-2,6-dioxocyclohexyl)sulfanyl-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(SC2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIInChI=1S/C16H22O4S/c1-15(2)5-9(17)13(10(18)6-15)21-14-11(19)7-16(3,4)8-12(14)20/h13-14H,5-8H2,1-4H3
InChIKeyUWNUZCYKBYZZNT-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.37
Rot. Bonds2

About 2-(4,4-dimethyl-2,6-dioxocyclohexyl)sulfanyl-5,5-dimethylcyclohexane-1,3-dione

2-(4,4-dimethyl-2,6-dioxocyclohexyl)sulfanyl-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 12664449) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-(4,4-dimethyl-2,6-dioxocyclohexyl)sulfanyl-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(4,4-dimethyl-2,6-dioxocyclohexyl)sulfanyl-5,5-dimethylcyclohexane-1,3-dione
PubChem CID12664449
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Name2-(4,4-dimethyl-2,6-dioxocyclohexyl)sulfanyl-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(SC2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIInChI=1S/C16H22O4S/c1-15(2)5-9(17)13(10(18)6-15)21-14-11(19)7-16(3,4)8-12(14)20/h13-14H,5-8H2,1-4H3
InChIKeyUWNUZCYKBYZZNT-UHFFFAOYSA-N
XLogP2.37
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-2,6-dioxocyclohexane-1-diazonium
CID 170919696
2-(1-adamantyl)-5,5-dimethylcyclohexane-1,3-dione
CID 12021695
2-azido-5,5-dimethylcyclohexane-1,3-dione
CID 132544840
2-imidazol-1-yl-5,5-dimethylcyclohexane-1,3-dione
CID 175475456
5,5-dimethyl-2-(3-methylbutyl)cyclohexane-1,3-dione
CID 71332501
1-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-methylmethanimine oxide
CID 3555444
sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate
CID 173414595
6,6-dimethylcyclohept-2-ene-1,4-dione
CID 70336025
bis(5,5-dimethylcyclohexane-1,3-dione);sulfane
CID 68519610
2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione
CID 6919993
2-(2-acetyl-5,5-dimethyl-3-oxocyclohexyl)-5,5-dimethylcyclohexane-1,3-dione
CID 13180969
CID 70432707
CID 70432707

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-2,6-dioxocyclohexyl)sulfanyl-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(4,4-dimethyl-2,6-dioxocyclohexyl)sulfanyl-5,5-dimethylcyclohexane-1,3-dione (CID 12664449) is 2-(4,4-dimethyl-2,6-dioxocyclohexyl)sulfanyl-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(4,4-dimethyl-2,6-dioxocyclohexyl)sulfanyl-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(4,4-dimethyl-2,6-dioxocyclohexyl)sulfanyl-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(SC2C(=O)CC(C)(C)CC2=O)C(=O)C1.
What is the InChIKey of 2-(4,4-dimethyl-2,6-dioxocyclohexyl)sulfanyl-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is UWNUZCYKBYZZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-15(2)5-9(17)13(10(18)6-15)21-14-11(19)7-16(3,4)8-12(14)20/h13-14H,5-8H2,1-4H3.
What are the key properties of 2-(4,4-dimethyl-2,6-dioxocyclohexyl)sulfanyl-5,5-dimethylcyclohexane-1,3-dione?
2-(4,4-dimethyl-2,6-dioxocyclohexyl)sulfanyl-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 310.42 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-2,6-dioxocyclohexyl)sulfanyl-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 12664449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).