4,5-dimethyl-2-methylidene-1,1-dioxothiophen-3-one

C7H8O3S — CID 20614820

IUPAC4,5-dimethyl-2-methylidene-1,1-dioxothiophen-3-one
SMILESC=C1C(=O)C(C)=C(C)S1(=O)=O
InChIInChI=1S/C7H8O3S/c1-4-5(2)11(9,10)6(3)7(4)8/h3H2,1-2H3
InChIKeyQEENMKINVHCITH-UHFFFAOYSA-N
MW172.20 g/mol
LogP0.79
Rot. Bonds

About 4,5-dimethyl-2-methylidene-1,1-dioxothiophen-3-one

4,5-dimethyl-2-methylidene-1,1-dioxothiophen-3-one (PubChem CID 20614820) has the molecular formula C7H8O3S and a molecular weight of 172.20 g/mol. Its IUPAC name is 4,5-dimethyl-2-methylidene-1,1-dioxothiophen-3-one.

Molecular Properties

Compound Name4,5-dimethyl-2-methylidene-1,1-dioxothiophen-3-one
PubChem CID20614820
Molecular FormulaC7H8O3S
Molecular Weight172.20 g/mol
Exact Mass172.02
IUPAC Name4,5-dimethyl-2-methylidene-1,1-dioxothiophen-3-one
SMILESC=C1C(=O)C(C)=C(C)S1(=O)=O
InChIInChI=1S/C7H8O3S/c1-4-5(2)11(9,10)6(3)7(4)8/h3H2,1-2H3
InChIKeyQEENMKINVHCITH-UHFFFAOYSA-N
XLogP0.79
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-methylidene-1,1-dioxothiophen-3-one?
The IUPAC name of 4,5-dimethyl-2-methylidene-1,1-dioxothiophen-3-one (CID 20614820) is 4,5-dimethyl-2-methylidene-1,1-dioxothiophen-3-one.
What is the SMILES notation for 4,5-dimethyl-2-methylidene-1,1-dioxothiophen-3-one?
The canonical SMILES for 4,5-dimethyl-2-methylidene-1,1-dioxothiophen-3-one is C=C1C(=O)C(C)=C(C)S1(=O)=O.
What is the InChIKey of 4,5-dimethyl-2-methylidene-1,1-dioxothiophen-3-one?
The InChIKey is QEENMKINVHCITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S/c1-4-5(2)11(9,10)6(3)7(4)8/h3H2,1-2H3.
What are the key properties of 4,5-dimethyl-2-methylidene-1,1-dioxothiophen-3-one?
4,5-dimethyl-2-methylidene-1,1-dioxothiophen-3-one has a molecular weight of 172.20 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-methylidene-1,1-dioxothiophen-3-one is sourced from PubChem (CID 20614820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).