methyl 2-(2-methylsulfanylethoxy)acetate

C6H12O3S — CID 21069966

IUPACmethyl 2-(2-methylsulfanylethoxy)acetate
SMILESCOC(=O)COCCSC
InChIInChI=1S/C6H12O3S/c1-8-6(7)5-9-3-4-10-2/h3-5H2,1-2H3
InChIKeyQUGDUKCPMORVBD-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.54
Rot. Bonds5

About methyl 2-(2-methylsulfanylethoxy)acetate

methyl 2-(2-methylsulfanylethoxy)acetate (PubChem CID 21069966) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is methyl 2-(2-methylsulfanylethoxy)acetate.

Molecular Properties

Compound Namemethyl 2-(2-methylsulfanylethoxy)acetate
PubChem CID21069966
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Namemethyl 2-(2-methylsulfanylethoxy)acetate
SMILESCOC(=O)COCCSC
InChIInChI=1S/C6H12O3S/c1-8-6(7)5-9-3-4-10-2/h3-5H2,1-2H3
InChIKeyQUGDUKCPMORVBD-UHFFFAOYSA-N
XLogP0.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylsulfanylethoxy)acetate?
The IUPAC name of methyl 2-(2-methylsulfanylethoxy)acetate (CID 21069966) is methyl 2-(2-methylsulfanylethoxy)acetate.
What is the SMILES notation for methyl 2-(2-methylsulfanylethoxy)acetate?
The canonical SMILES for methyl 2-(2-methylsulfanylethoxy)acetate is COC(=O)COCCSC.
What is the InChIKey of methyl 2-(2-methylsulfanylethoxy)acetate?
The InChIKey is QUGDUKCPMORVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-8-6(7)5-9-3-4-10-2/h3-5H2,1-2H3.
What are the key properties of methyl 2-(2-methylsulfanylethoxy)acetate?
methyl 2-(2-methylsulfanylethoxy)acetate has a molecular weight of 164.23 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylsulfanylethoxy)acetate is sourced from PubChem (CID 21069966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).