3-(2-methylprop-2-enoyl)-1,1-dioxothiolane-2-carboxylic acid

C9H12O5S — CID 78210178

IUPAC3-(2-methylprop-2-enoyl)-1,1-dioxothiolane-2-carboxylic acid
SMILESC=C(C)C(=O)C1CCS(=O)(=O)C1C(=O)O
InChIInChI=1S/C9H12O5S/c1-5(2)7(10)6-3-4-15(13,14)8(6)9(11)12/h6,8H,1,3-4H2,2H3,(H,11,12)
InChIKeyVHOKMXZQEFRKDR-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.02
Rot. Bonds3

About 3-(2-methylprop-2-enoyl)-1,1-dioxothiolane-2-carboxylic acid

3-(2-methylprop-2-enoyl)-1,1-dioxothiolane-2-carboxylic acid (PubChem CID 78210178) has the molecular formula C9H12O5S and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoyl)-1,1-dioxothiolane-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylprop-2-enoyl)-1,1-dioxothiolane-2-carboxylic acid
PubChem CID78210178
Molecular FormulaC9H12O5S
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Name3-(2-methylprop-2-enoyl)-1,1-dioxothiolane-2-carboxylic acid
SMILESC=C(C)C(=O)C1CCS(=O)(=O)C1C(=O)O
InChIInChI=1S/C9H12O5S/c1-5(2)7(10)6-3-4-15(13,14)8(6)9(11)12/h6,8H,1,3-4H2,2H3,(H,11,12)
InChIKeyVHOKMXZQEFRKDR-UHFFFAOYSA-N
XLogP0.02
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,5R)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid
CID 84655521
2-methyl-1-[3-(2-methylprop-2-enoyl)cyclopentyl]prop-2-en-1-one
CID 163562388
1-(2-ethylcyclohexyl)-2-methylprop-2-en-1-one
CID 58325604
(1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
CID 10082748
1-(6-bicyclo[3.1.0]hexanyl)-2-methylprop-2-en-1-one
CID 115781074
methylcyclobutane;2-methylprop-2-enoic acid
CID 68582164
4-methyl-1,1-dioxothiane-3-carboxylic acid
CID 84772401
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxothiane-2-carboxylic acid
CID 21362444
cycloheptylcycloheptane;2-methylprop-2-enoic acid
CID 22186228
1-(1,3-dioxolan-2-yl)-2-methylprop-2-en-1-one
CID 139881241
cyclohexane;2-methylprop-2-enoic acid
CID 66795649
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoyl)-1,1-dioxothiolane-2-carboxylic acid?
The IUPAC name of 3-(2-methylprop-2-enoyl)-1,1-dioxothiolane-2-carboxylic acid (CID 78210178) is 3-(2-methylprop-2-enoyl)-1,1-dioxothiolane-2-carboxylic acid.
What is the SMILES notation for 3-(2-methylprop-2-enoyl)-1,1-dioxothiolane-2-carboxylic acid?
The canonical SMILES for 3-(2-methylprop-2-enoyl)-1,1-dioxothiolane-2-carboxylic acid is C=C(C)C(=O)C1CCS(=O)(=O)C1C(=O)O.
What is the InChIKey of 3-(2-methylprop-2-enoyl)-1,1-dioxothiolane-2-carboxylic acid?
The InChIKey is VHOKMXZQEFRKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5S/c1-5(2)7(10)6-3-4-15(13,14)8(6)9(11)12/h6,8H,1,3-4H2,2H3,(H,11,12).
What are the key properties of 3-(2-methylprop-2-enoyl)-1,1-dioxothiolane-2-carboxylic acid?
3-(2-methylprop-2-enoyl)-1,1-dioxothiolane-2-carboxylic acid has a molecular weight of 232.26 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoyl)-1,1-dioxothiolane-2-carboxylic acid is sourced from PubChem (CID 78210178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).