ethyl 2-methyl-1,1,3-trioxothiane-2-carboxylate

C9H14O5S — CID 155820508

IUPACethyl 2-methyl-1,1,3-trioxothiane-2-carboxylate
SMILESCCOC(=O)C1(C)C(=O)CCCS1(=O)=O
InChIInChI=1S/C9H14O5S/c1-3-14-8(11)9(2)7(10)5-4-6-15(9,12)13/h3-6H2,1-2H3
InChIKeyCYEHCNARKSXWCH-UHFFFAOYSA-N
MW234.27 g/mol
LogP0.09
Rot. Bonds2

About ethyl 2-methyl-1,1,3-trioxothiane-2-carboxylate

ethyl 2-methyl-1,1,3-trioxothiane-2-carboxylate (PubChem CID 155820508) has the molecular formula C9H14O5S and a molecular weight of 234.27 g/mol. Its IUPAC name is ethyl 2-methyl-1,1,3-trioxothiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1,1,3-trioxothiane-2-carboxylate
PubChem CID155820508
Molecular FormulaC9H14O5S
Molecular Weight234.27 g/mol
Exact Mass234.06
IUPAC Nameethyl 2-methyl-1,1,3-trioxothiane-2-carboxylate
SMILESCCOC(=O)C1(C)C(=O)CCCS1(=O)=O
InChIInChI=1S/C9H14O5S/c1-3-14-8(11)9(2)7(10)5-4-6-15(9,12)13/h3-6H2,1-2H3
InChIKeyCYEHCNARKSXWCH-UHFFFAOYSA-N
XLogP0.09
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
CID 91535747
ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate
CID 101375354
ethyl (1R)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 12847394
ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 101405891
ethyl 1-(diiodomethyl)-2-oxocyclohexane-1-carboxylate
CID 51033325
cis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate
CID 10330815
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1,1,3-trioxothiane-2-carboxylate?
The IUPAC name of ethyl 2-methyl-1,1,3-trioxothiane-2-carboxylate (CID 155820508) is ethyl 2-methyl-1,1,3-trioxothiane-2-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1,1,3-trioxothiane-2-carboxylate?
The canonical SMILES for ethyl 2-methyl-1,1,3-trioxothiane-2-carboxylate is CCOC(=O)C1(C)C(=O)CCCS1(=O)=O.
What is the InChIKey of ethyl 2-methyl-1,1,3-trioxothiane-2-carboxylate?
The InChIKey is CYEHCNARKSXWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5S/c1-3-14-8(11)9(2)7(10)5-4-6-15(9,12)13/h3-6H2,1-2H3.
What are the key properties of ethyl 2-methyl-1,1,3-trioxothiane-2-carboxylate?
ethyl 2-methyl-1,1,3-trioxothiane-2-carboxylate has a molecular weight of 234.27 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1,1,3-trioxothiane-2-carboxylate is sourced from PubChem (CID 155820508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).