3-(1,1-dioxothiolan-2-yl)-2-methylprop-2-enoic acid;2-methylprop-2-enoic acid

C12H18O6S — CID 90094690

IUPAC3-(1,1-dioxothiolan-2-yl)-2-methylprop-2-enoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC(=CC1CCCS1(=O)=O)C(=O)O
InChIInChI=1S/C8H12O4S.C4H6O2/c1-6(8(9)10)5-7-3-2-4-13(7,11)12;1-3(2)4(5)6/h5,7H,2-4H2,1H3,(H,9,10);1H2,2H3,(H,5,6)
InChIKeyDXQTXVWVUFJINA-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.24
Rot. Bonds3

About 3-(1,1-dioxothiolan-2-yl)-2-methylprop-2-enoic acid;2-methylprop-2-enoic acid

3-(1,1-dioxothiolan-2-yl)-2-methylprop-2-enoic acid;2-methylprop-2-enoic acid (PubChem CID 90094690) has the molecular formula C12H18O6S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-2-yl)-2-methylprop-2-enoic acid;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-2-yl)-2-methylprop-2-enoic acid;2-methylprop-2-enoic acid
PubChem CID90094690
Molecular FormulaC12H18O6S
Molecular Weight290.34 g/mol
Exact Mass290.08
IUPAC Name3-(1,1-dioxothiolan-2-yl)-2-methylprop-2-enoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC(=CC1CCCS1(=O)=O)C(=O)O
InChIInChI=1S/C8H12O4S.C4H6O2/c1-6(8(9)10)5-7-3-2-4-13(7,11)12;1-3(2)4(5)6/h5,7H,2-4H2,1H3,(H,9,10);1H2,2H3,(H,5,6)
InChIKeyDXQTXVWVUFJINA-UHFFFAOYSA-N
XLogP1.24
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-dioxothiolan-2-yl)-2-methylprop-2-enoic acid;2-methylprop-2-enoic acid?
The IUPAC name of 3-(1,1-dioxothiolan-2-yl)-2-methylprop-2-enoic acid;2-methylprop-2-enoic acid (CID 90094690) is 3-(1,1-dioxothiolan-2-yl)-2-methylprop-2-enoic acid;2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(1,1-dioxothiolan-2-yl)-2-methylprop-2-enoic acid;2-methylprop-2-enoic acid?
The canonical SMILES for 3-(1,1-dioxothiolan-2-yl)-2-methylprop-2-enoic acid;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CC(=CC1CCCS1(=O)=O)C(=O)O.
What is the InChIKey of 3-(1,1-dioxothiolan-2-yl)-2-methylprop-2-enoic acid;2-methylprop-2-enoic acid?
The InChIKey is DXQTXVWVUFJINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S.C4H6O2/c1-6(8(9)10)5-7-3-2-4-13(7,11)12;1-3(2)4(5)6/h5,7H,2-4H2,1H3,(H,9,10);1H2,2H3,(H,5,6).
What are the key properties of 3-(1,1-dioxothiolan-2-yl)-2-methylprop-2-enoic acid;2-methylprop-2-enoic acid?
3-(1,1-dioxothiolan-2-yl)-2-methylprop-2-enoic acid;2-methylprop-2-enoic acid has a molecular weight of 290.34 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-2-yl)-2-methylprop-2-enoic acid;2-methylprop-2-enoic acid is sourced from PubChem (CID 90094690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).