2-methylprop-2-enoic acid;2-sulfanylidene-1,3-diazinane-4,6-dione

C8H10N2O4S — CID 88695554

IUPAC2-methylprop-2-enoic acid;2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=C(C)C(=O)O.O=C1CC(=O)NC(=S)N1
InChIInChI=1S/C4H4N2O2S.C4H6O2/c7-2-1-3(8)6-4(9)5-2;1-3(2)4(5)6/h1H2,(H2,5,6,7,8,9);1H2,2H3,(H,5,6)
InChIKeyQWKFFORNXIOZIR-UHFFFAOYSA-N
MW230.24 g/mol
LogP-0.45
Rot. Bonds1

About 2-methylprop-2-enoic acid;2-sulfanylidene-1,3-diazinane-4,6-dione

2-methylprop-2-enoic acid;2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 88695554) has the molecular formula C8H10N2O4S and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID88695554
Molecular FormulaC8H10N2O4S
Molecular Weight230.24 g/mol
Exact Mass230.04
IUPAC Name2-methylprop-2-enoic acid;2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=C(C)C(=O)O.O=C1CC(=O)NC(=S)N1
InChIInChI=1S/C4H4N2O2S.C4H6O2/c7-2-1-3(8)6-4(9)5-2;1-3(2)4(5)6/h1H2,(H2,5,6,7,8,9);1H2,2H3,(H,5,6)
InChIKeyQWKFFORNXIOZIR-UHFFFAOYSA-N
XLogP-0.45
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-Diazinane-2,4,6-trione;bis(2-methylprop-2-enoic acid)
CID 67862946

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 2-methylprop-2-enoic acid;2-sulfanylidene-1,3-diazinane-4,6-dione (CID 88695554) is 2-methylprop-2-enoic acid;2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 2-methylprop-2-enoic acid;2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 2-methylprop-2-enoic acid;2-sulfanylidene-1,3-diazinane-4,6-dione is C=C(C)C(=O)O.O=C1CC(=O)NC(=S)N1.
What is the InChIKey of 2-methylprop-2-enoic acid;2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QWKFFORNXIOZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2S.C4H6O2/c7-2-1-3(8)6-4(9)5-2;1-3(2)4(5)6/h1H2,(H2,5,6,7,8,9);1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;2-sulfanylidene-1,3-diazinane-4,6-dione?
2-methylprop-2-enoic acid;2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 230.24 g/mol, XLogP of -0.45, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 88695554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).