2-methoxyethyl 3-methyl-2-sulfanylbutanoate

C8H16O3S — CID 107018500

IUPAC2-methoxyethyl 3-methyl-2-sulfanylbutanoate
SMILESCOCCOC(=O)C(S)C(C)C
InChIInChI=1S/C8H16O3S/c1-6(2)7(12)8(9)11-5-4-10-3/h6-7,12H,4-5H2,1-3H3
InChIKeyXKXFNEPTOOJOHE-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.13
Rot. Bonds5

About 2-methoxyethyl 3-methyl-2-sulfanylbutanoate

2-methoxyethyl 3-methyl-2-sulfanylbutanoate (PubChem CID 107018500) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 2-methoxyethyl 3-methyl-2-sulfanylbutanoate.

Molecular Properties

Compound Name2-methoxyethyl 3-methyl-2-sulfanylbutanoate
PubChem CID107018500
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name2-methoxyethyl 3-methyl-2-sulfanylbutanoate
SMILESCOCCOC(=O)C(S)C(C)C
InChIInChI=1S/C8H16O3S/c1-6(2)7(12)8(9)11-5-4-10-3/h6-7,12H,4-5H2,1-3H3
InChIKeyXKXFNEPTOOJOHE-UHFFFAOYSA-N
XLogP1.13
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl 3-methyl-2-sulfanylbutanoate
CID 107018436
2-butoxyethyl 3-methyl-2-sulfanylbutanoate
CID 107018535
2-methoxyethyl 2-amino-3-hydroxybutanoate
CID 61279925
3-methoxypropyl 2-sulfanylpropanoate
CID 107018238
2-(3-methoxypropoxy)ethyl 2-sulfanylpropanoate
CID 107019121
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
2-methoxyethyl 2,4-dimethylpentanoate
CID 142740017
2-methoxyethyl (Z)-2,5-dimethylhex-3-enoate
CID 88559833
bis(4-methoxybutyl) 2,3-dimethylbutanedioate
CID 101278780
2-methoxyethyl 3-amino-2-hydroxypropanoate
CID 66165602
2-methoxyethyl 2-(2-methoxyacetyl)oxypropanoate
CID 159353149
3-methoxypropyl 2-amino-3-hydroxybutanoate
CID 61277179

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-methyl-2-sulfanylbutanoate?
The IUPAC name of 2-methoxyethyl 3-methyl-2-sulfanylbutanoate (CID 107018500) is 2-methoxyethyl 3-methyl-2-sulfanylbutanoate.
What is the SMILES notation for 2-methoxyethyl 3-methyl-2-sulfanylbutanoate?
The canonical SMILES for 2-methoxyethyl 3-methyl-2-sulfanylbutanoate is COCCOC(=O)C(S)C(C)C.
What is the InChIKey of 2-methoxyethyl 3-methyl-2-sulfanylbutanoate?
The InChIKey is XKXFNEPTOOJOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-6(2)7(12)8(9)11-5-4-10-3/h6-7,12H,4-5H2,1-3H3.
What are the key properties of 2-methoxyethyl 3-methyl-2-sulfanylbutanoate?
2-methoxyethyl 3-methyl-2-sulfanylbutanoate has a molecular weight of 192.28 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-methyl-2-sulfanylbutanoate is sourced from PubChem (CID 107018500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).