3-(1,1-dioxo-2,3-dihydrothiophen-5-yl)-2-methylprop-2-enoic acid

C8H10O4S — CID 71254811

IUPAC3-(1,1-dioxo-2,3-dihydrothiophen-5-yl)-2-methylprop-2-enoic acid
SMILESCC(=CC1=CCCS1(=O)=O)C(=O)O
InChIInChI=1S/C8H10O4S/c1-6(8(9)10)5-7-3-2-4-13(7,11)12/h3,5H,2,4H2,1H3,(H,9,10)
InChIKeyWYFSSSBOVQVPGY-UHFFFAOYSA-N
MW202.23 g/mol
LogP0.72
Rot. Bonds2

About 3-(1,1-dioxo-2,3-dihydrothiophen-5-yl)-2-methylprop-2-enoic acid

3-(1,1-dioxo-2,3-dihydrothiophen-5-yl)-2-methylprop-2-enoic acid (PubChem CID 71254811) has the molecular formula C8H10O4S and a molecular weight of 202.23 g/mol. Its IUPAC name is 3-(1,1-dioxo-2,3-dihydrothiophen-5-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(1,1-dioxo-2,3-dihydrothiophen-5-yl)-2-methylprop-2-enoic acid
PubChem CID71254811
Molecular FormulaC8H10O4S
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC Name3-(1,1-dioxo-2,3-dihydrothiophen-5-yl)-2-methylprop-2-enoic acid
SMILESCC(=CC1=CCCS1(=O)=O)C(=O)O
InChIInChI=1S/C8H10O4S/c1-6(8(9)10)5-7-3-2-4-13(7,11)12/h3,5H,2,4H2,1H3,(H,9,10)
InChIKeyWYFSSSBOVQVPGY-UHFFFAOYSA-N
XLogP0.72
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 50.72
H-Bond Donors ≤ 51
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 3-(1,1-dioxo-2,3-dihydrothiophen-5-yl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(1,1-dioxo-2,3-dihydrothiophen-5-yl)-2-methylprop-2-enoic acid (CID 71254811) is 3-(1,1-dioxo-2,3-dihydrothiophen-5-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(1,1-dioxo-2,3-dihydrothiophen-5-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(1,1-dioxo-2,3-dihydrothiophen-5-yl)-2-methylprop-2-enoic acid is CC(=CC1=CCCS1(=O)=O)C(=O)O.
What is the InChIKey of 3-(1,1-dioxo-2,3-dihydrothiophen-5-yl)-2-methylprop-2-enoic acid?
The InChIKey is WYFSSSBOVQVPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S/c1-6(8(9)10)5-7-3-2-4-13(7,11)12/h3,5H,2,4H2,1H3,(H,9,10).
What are the key properties of 3-(1,1-dioxo-2,3-dihydrothiophen-5-yl)-2-methylprop-2-enoic acid?
3-(1,1-dioxo-2,3-dihydrothiophen-5-yl)-2-methylprop-2-enoic acid has a molecular weight of 202.23 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-2,3-dihydrothiophen-5-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 71254811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).