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

C10H16O3S — CID 154109824

IUPAC5-methyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one
SMILESCC(C)=CC1C(C)CC(=O)CS1(=O)=O
InChIInChI=1S/C10H16O3S/c1-7(2)4-10-8(3)5-9(11)6-14(10,12)13/h4,8,10H,5-6H2,1-3H3
InChIKeyWOHBBEZHJXGXMQ-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.34
Rot. Bonds1

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

5-methyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one (PubChem CID 154109824) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is 5-methyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one.

Molecular Properties

Compound Name5-methyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one
PubChem CID154109824
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name5-methyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one
SMILESCC(C)=CC1C(C)CC(=O)CS1(=O)=O
InChIInChI=1S/C10H16O3S/c1-7(2)4-10-8(3)5-9(11)6-14(10,12)13/h4,8,10H,5-6H2,1-3H3
InChIKeyWOHBBEZHJXGXMQ-UHFFFAOYSA-N
XLogP1.34
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.34
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-methyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one?
The IUPAC name of 5-methyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one (CID 154109824) is 5-methyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one.
What is the SMILES notation for 5-methyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one?
The canonical SMILES for 5-methyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one is CC(C)=CC1C(C)CC(=O)CS1(=O)=O.
What is the InChIKey of 5-methyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one?
The InChIKey is WOHBBEZHJXGXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-7(2)4-10-8(3)5-9(11)6-14(10,12)13/h4,8,10H,5-6H2,1-3H3.
What are the key properties of 5-methyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one?
5-methyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one has a molecular weight of 216.30 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(2-methylprop-1-enyl)-1,1-dioxothian-3-one is sourced from PubChem (CID 154109824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).