5,5-dimethyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one

C11H18O3S — CID 154093300

IUPAC5,5-dimethyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one
SMILESCC(C)=CC1C(C)(C)CC(=O)CS1(=O)=O
InChIInChI=1S/C11H18O3S/c1-8(2)5-10-11(3,4)6-9(12)7-15(10,13)14/h5,10H,6-7H2,1-4H3
InChIKeyZHMBZHQQHKMYPW-UHFFFAOYSA-N
MW230.33 g/mol
LogP1.74
Rot. Bonds1

About 5,5-dimethyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one

5,5-dimethyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one (PubChem CID 154093300) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is 5,5-dimethyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one.

Molecular Properties

Compound Name5,5-dimethyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one
PubChem CID154093300
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Name5,5-dimethyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one
SMILESCC(C)=CC1C(C)(C)CC(=O)CS1(=O)=O
InChIInChI=1S/C11H18O3S/c1-8(2)5-10-11(3,4)6-9(12)7-15(10,13)14/h5,10H,6-7H2,1-4H3
InChIKeyZHMBZHQQHKMYPW-UHFFFAOYSA-N
XLogP1.74
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one?
The IUPAC name of 5,5-dimethyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one (CID 154093300) is 5,5-dimethyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one.
What is the SMILES notation for 5,5-dimethyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one?
The canonical SMILES for 5,5-dimethyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one is CC(C)=CC1C(C)(C)CC(=O)CS1(=O)=O.
What is the InChIKey of 5,5-dimethyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one?
The InChIKey is ZHMBZHQQHKMYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-8(2)5-10-11(3,4)6-9(12)7-15(10,13)14/h5,10H,6-7H2,1-4H3.
What are the key properties of 5,5-dimethyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one?
5,5-dimethyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one has a molecular weight of 230.33 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one is sourced from PubChem (CID 154093300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).