ethyl 2-methyl-2-sulfinooxypropanoate

C6H12O5S — CID 118684426

IUPACethyl 2-methyl-2-sulfinooxypropanoate
SMILESCCOC(=O)C(C)(C)OS(=O)O
InChIInChI=1S/C6H12O5S/c1-4-10-5(7)6(2,3)11-12(8)9/h4H2,1-3H3,(H,8,9)
InChIKeyUOESRBAXVKNNGX-UHFFFAOYSA-N
MW196.22 g/mol
LogP0.48
Rot. Bonds4

About ethyl 2-methyl-2-sulfinooxypropanoate

ethyl 2-methyl-2-sulfinooxypropanoate (PubChem CID 118684426) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is ethyl 2-methyl-2-sulfinooxypropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-sulfinooxypropanoate
PubChem CID118684426
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Nameethyl 2-methyl-2-sulfinooxypropanoate
SMILESCCOC(=O)C(C)(C)OS(=O)O
InChIInChI=1S/C6H12O5S/c1-4-10-5(7)6(2,3)11-12(8)9/h4H2,1-3H3,(H,8,9)
InChIKeyUOESRBAXVKNNGX-UHFFFAOYSA-N
XLogP0.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2-methyl-2-propylsulfinamoylpropanoate
CID 59634327
ethyl sulfino carbonate
CID 57236503
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
ethyl 2-[(R)-tert-butylsulfinyl]-2,2-difluoroacetate
CID 99982901
ethyl 2,2-difluoro-3-methylsulfinylpropanoate
CID 165462653
ethyl 2-chloro-2-methoxypropanoate
CID 139826833
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl 2-ethylsulfinamoyl-2-methylpropanoate
CID 59634288
2-ethoxycarbonyl-2-methylbutane-1-sulfinate
CID 174696519

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-sulfinooxypropanoate?
The IUPAC name of ethyl 2-methyl-2-sulfinooxypropanoate (CID 118684426) is ethyl 2-methyl-2-sulfinooxypropanoate.
What is the SMILES notation for ethyl 2-methyl-2-sulfinooxypropanoate?
The canonical SMILES for ethyl 2-methyl-2-sulfinooxypropanoate is CCOC(=O)C(C)(C)OS(=O)O.
What is the InChIKey of ethyl 2-methyl-2-sulfinooxypropanoate?
The InChIKey is UOESRBAXVKNNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-4-10-5(7)6(2,3)11-12(8)9/h4H2,1-3H3,(H,8,9).
What are the key properties of ethyl 2-methyl-2-sulfinooxypropanoate?
ethyl 2-methyl-2-sulfinooxypropanoate has a molecular weight of 196.22 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-sulfinooxypropanoate is sourced from PubChem (CID 118684426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).