bis(5,5-dimethylcyclohexane-1,3-dione);sulfane

C16H26O4S — CID 68519610

IUPACbis(5,5-dimethylcyclohexane-1,3-dione);sulfane
SMILESCC1(C)CC(=O)CC(=O)C1.CC1(C)CC(=O)CC(=O)C1.S
InChIInChI=1S/2C8H12O2.H2S/c2*1-8(2)4-6(9)3-7(10)5-8;/h2*3-5H2,1-2H3;1H2
InChIKeyMCIUCBYJKZONSD-UHFFFAOYSA-N
MW314.45 g/mol
LogP2.78
Rot. Bonds

About bis(5,5-dimethylcyclohexane-1,3-dione);sulfane

bis(5,5-dimethylcyclohexane-1,3-dione);sulfane (PubChem CID 68519610) has the molecular formula C16H26O4S and a molecular weight of 314.45 g/mol. Its IUPAC name is bis(5,5-dimethylcyclohexane-1,3-dione);sulfane.

Molecular Properties

Compound Namebis(5,5-dimethylcyclohexane-1,3-dione);sulfane
PubChem CID68519610
Molecular FormulaC16H26O4S
Molecular Weight314.45 g/mol
Exact Mass314.16
IUPAC Namebis(5,5-dimethylcyclohexane-1,3-dione);sulfane
SMILESCC1(C)CC(=O)CC(=O)C1.CC1(C)CC(=O)CC(=O)C1.S
InChIInChI=1S/2C8H12O2.H2S/c2*1-8(2)4-6(9)3-7(10)5-8;/h2*3-5H2,1-2H3;1H2
InChIKeyMCIUCBYJKZONSD-UHFFFAOYSA-N
XLogP2.78
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(5,5-dimethylcyclohexane-1,3-dione);sulfane?
The IUPAC name of bis(5,5-dimethylcyclohexane-1,3-dione);sulfane (CID 68519610) is bis(5,5-dimethylcyclohexane-1,3-dione);sulfane.
What is the SMILES notation for bis(5,5-dimethylcyclohexane-1,3-dione);sulfane?
The canonical SMILES for bis(5,5-dimethylcyclohexane-1,3-dione);sulfane is CC1(C)CC(=O)CC(=O)C1.CC1(C)CC(=O)CC(=O)C1.S.
What is the InChIKey of bis(5,5-dimethylcyclohexane-1,3-dione);sulfane?
The InChIKey is MCIUCBYJKZONSD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H12O2.H2S/c2*1-8(2)4-6(9)3-7(10)5-8;/h2*3-5H2,1-2H3;1H2.
What are the key properties of bis(5,5-dimethylcyclohexane-1,3-dione);sulfane?
bis(5,5-dimethylcyclohexane-1,3-dione);sulfane has a molecular weight of 314.45 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,5-dimethylcyclohexane-1,3-dione);sulfane is sourced from PubChem (CID 68519610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).