1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylprop-2-en-1-one

C8H10O3S — CID 166059410

IUPAC1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1=CCS(=O)(=O)C1
InChIInChI=1S/C8H10O3S/c1-6(2)8(9)7-3-4-12(10,11)5-7/h3H,1,4-5H2,2H3
InChIKeyQJFSNIWWLHLATI-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.49
Rot. Bonds2

About 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylprop-2-en-1-one

1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylprop-2-en-1-one (PubChem CID 166059410) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylprop-2-en-1-one
PubChem CID166059410
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Name1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1=CCS(=O)(=O)C1
InChIInChI=1S/C8H10O3S/c1-6(2)8(9)7-3-4-12(10,11)5-7/h3H,1,4-5H2,2H3
InChIKeyQJFSNIWWLHLATI-UHFFFAOYSA-N
XLogP0.49
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.49
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 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylprop-2-en-1-one (CID 166059410) is 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylprop-2-en-1-one is C=C(C)C(=O)C1=CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylprop-2-en-1-one?
The InChIKey is QJFSNIWWLHLATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-6(2)8(9)7-3-4-12(10,11)5-7/h3H,1,4-5H2,2H3.
What are the key properties of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylprop-2-en-1-one?
1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylprop-2-en-1-one has a molecular weight of 186.23 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 166059410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).