(2,2-dioxooxathiolan-4-yl) 2-methylprop-2-enoate

C7H10O5S — CID 90002294

IUPAC(2,2-dioxooxathiolan-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1COS(=O)(=O)C1
InChIInChI=1S/C7H10O5S/c1-5(2)7(8)12-6-3-11-13(9,10)4-6/h6H,1,3-4H2,2H3
InChIKeyHDHBOYNKKWTINN-UHFFFAOYSA-N
MW206.22 g/mol
LogP-0.17
Rot. Bonds2

About (2,2-dioxooxathiolan-4-yl) 2-methylprop-2-enoate

(2,2-dioxooxathiolan-4-yl) 2-methylprop-2-enoate (PubChem CID 90002294) has the molecular formula C7H10O5S and a molecular weight of 206.22 g/mol. Its IUPAC name is (2,2-dioxooxathiolan-4-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,2-dioxooxathiolan-4-yl) 2-methylprop-2-enoate
PubChem CID90002294
Molecular FormulaC7H10O5S
Molecular Weight206.22 g/mol
Exact Mass206.02
IUPAC Name(2,2-dioxooxathiolan-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1COS(=O)(=O)C1
InChIInChI=1S/C7H10O5S/c1-5(2)7(8)12-6-3-11-13(9,10)4-6/h6H,1,3-4H2,2H3
InChIKeyHDHBOYNKKWTINN-UHFFFAOYSA-N
XLogP-0.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,2-dioxooxathiolan-4-yl) but-2-enoate
CID 123288602
(2,2-dimethyl-1,3-dioxan-5-yl) 2-methylprop-2-enoate
CID 54028035
oxiran-2-yl 2-methylprop-2-enoate
CID 20678066
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
(6-methyloxan-3-yl) 2-methylprop-2-enoate
CID 129192147
cyclododecyl 2-methylprop-2-enoate;methane
CID 174824208
cyclohexyl 2-methylprop-2-enoate;methanol
CID 67315224
carbonic acid;cyclohexyl 2-methylprop-2-enoate
CID 89120265
[3-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 141303889
(4-ethoxycyclohexyl) 2-methylprop-2-enoate
CID 147130930
[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate
CID 126595758
(1,1,2,2,6,6-hexamethylpiperidin-1-ium-4-yl) 2-methylprop-2-enoate
CID 134380283

Frequently Asked Questions

What is the IUPAC name of (2,2-dioxooxathiolan-4-yl) 2-methylprop-2-enoate?
The IUPAC name of (2,2-dioxooxathiolan-4-yl) 2-methylprop-2-enoate (CID 90002294) is (2,2-dioxooxathiolan-4-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,2-dioxooxathiolan-4-yl) 2-methylprop-2-enoate?
The canonical SMILES for (2,2-dioxooxathiolan-4-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1COS(=O)(=O)C1.
What is the InChIKey of (2,2-dioxooxathiolan-4-yl) 2-methylprop-2-enoate?
The InChIKey is HDHBOYNKKWTINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5S/c1-5(2)7(8)12-6-3-11-13(9,10)4-6/h6H,1,3-4H2,2H3.
What are the key properties of (2,2-dioxooxathiolan-4-yl) 2-methylprop-2-enoate?
(2,2-dioxooxathiolan-4-yl) 2-methylprop-2-enoate has a molecular weight of 206.22 g/mol, XLogP of -0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxooxathiolan-4-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 90002294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).