methyl 3-methyl-3-(methylsulfanylmethoxy)-5-oxooxolane-2-carboxylate

C9H14O5S — CID 18335755

IUPACmethyl 3-methyl-3-(methylsulfanylmethoxy)-5-oxooxolane-2-carboxylate
SMILESCOC(=O)C1OC(=O)CC1(C)OCSC
InChIInChI=1S/C9H14O5S/c1-9(13-5-15-3)4-6(10)14-7(9)8(11)12-2/h7H,4-5H2,1-3H3
InChIKeyDXHHTPDSYNSNTG-UHFFFAOYSA-N
MW234.27 g/mol
LogP0.57
Rot. Bonds4

About methyl 3-methyl-3-(methylsulfanylmethoxy)-5-oxooxolane-2-carboxylate

methyl 3-methyl-3-(methylsulfanylmethoxy)-5-oxooxolane-2-carboxylate (PubChem CID 18335755) has the molecular formula C9H14O5S and a molecular weight of 234.27 g/mol. Its IUPAC name is methyl 3-methyl-3-(methylsulfanylmethoxy)-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-3-(methylsulfanylmethoxy)-5-oxooxolane-2-carboxylate
PubChem CID18335755
Molecular FormulaC9H14O5S
Molecular Weight234.27 g/mol
Exact Mass234.06
IUPAC Namemethyl 3-methyl-3-(methylsulfanylmethoxy)-5-oxooxolane-2-carboxylate
SMILESCOC(=O)C1OC(=O)CC1(C)OCSC
InChIInChI=1S/C9H14O5S/c1-9(13-5-15-3)4-6(10)14-7(9)8(11)12-2/h7H,4-5H2,1-3H3
InChIKeyDXHHTPDSYNSNTG-UHFFFAOYSA-N
XLogP0.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate
CID 139088441
methyl 1-oxaspiro[2.3]hexane-2-carboxylate
CID 81251349
methyl 5-oxooxolane-2-carboxylate
CID 558879
(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate
CID 118546530
methyl 3-[2-(dimethylamino)ethyl]-3-methyloxirane-2-carboxylate
CID 165447672
methyl 3-methyl-3-pentyloxirane-2-carboxylate
CID 80558710
sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate
CID 173414595
methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate
CID 11019132
2-(2,3-dimethyl-5-oxooxolan-3-yl)oxy-2,2-difluoroacetic acid
CID 164747438
methyl 6,6-dimethyl-4-oxopiperidine-3-carboxylate;hydrochloride
CID 169448857
methyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate
CID 15883124
methyl 3-(2,2-difluorocyclopropylidene)-2,2-dimethylcyclopropane-1-carboxylate
CID 67880333

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-3-(methylsulfanylmethoxy)-5-oxooxolane-2-carboxylate?
The IUPAC name of methyl 3-methyl-3-(methylsulfanylmethoxy)-5-oxooxolane-2-carboxylate (CID 18335755) is methyl 3-methyl-3-(methylsulfanylmethoxy)-5-oxooxolane-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-3-(methylsulfanylmethoxy)-5-oxooxolane-2-carboxylate?
The canonical SMILES for methyl 3-methyl-3-(methylsulfanylmethoxy)-5-oxooxolane-2-carboxylate is COC(=O)C1OC(=O)CC1(C)OCSC.
What is the InChIKey of methyl 3-methyl-3-(methylsulfanylmethoxy)-5-oxooxolane-2-carboxylate?
The InChIKey is DXHHTPDSYNSNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5S/c1-9(13-5-15-3)4-6(10)14-7(9)8(11)12-2/h7H,4-5H2,1-3H3.
What are the key properties of methyl 3-methyl-3-(methylsulfanylmethoxy)-5-oxooxolane-2-carboxylate?
methyl 3-methyl-3-(methylsulfanylmethoxy)-5-oxooxolane-2-carboxylate has a molecular weight of 234.27 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-3-(methylsulfanylmethoxy)-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 18335755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).