[4-(2-methylsulfanylethoxy)-4-oxobutyl] 2,2-dimethylbutanoate

C13H24O4S — CID 58175810

IUPAC[4-(2-methylsulfanylethoxy)-4-oxobutyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCC(=O)OCCSC
InChIInChI=1S/C13H24O4S/c1-5-13(2,3)12(15)17-8-6-7-11(14)16-9-10-18-4/h5-10H2,1-4H3
InChIKeyLIQJYKBCOHXFBR-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.65
Rot. Bonds9

About [4-(2-methylsulfanylethoxy)-4-oxobutyl] 2,2-dimethylbutanoate

[4-(2-methylsulfanylethoxy)-4-oxobutyl] 2,2-dimethylbutanoate (PubChem CID 58175810) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is [4-(2-methylsulfanylethoxy)-4-oxobutyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(2-methylsulfanylethoxy)-4-oxobutyl] 2,2-dimethylbutanoate
PubChem CID58175810
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Name[4-(2-methylsulfanylethoxy)-4-oxobutyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCC(=O)OCCSC
InChIInChI=1S/C13H24O4S/c1-5-13(2,3)12(15)17-8-6-7-11(14)16-9-10-18-4/h5-10H2,1-4H3
InChIKeyLIQJYKBCOHXFBR-UHFFFAOYSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [4-(2-methylsulfanylethoxy)-4-oxobutyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-(2-methylsulfanylethoxy)-4-oxobutyl] 2,2-dimethylbutanoate (CID 58175810) is [4-(2-methylsulfanylethoxy)-4-oxobutyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(2-methylsulfanylethoxy)-4-oxobutyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-(2-methylsulfanylethoxy)-4-oxobutyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCC(=O)OCCSC.
What is the InChIKey of [4-(2-methylsulfanylethoxy)-4-oxobutyl] 2,2-dimethylbutanoate?
The InChIKey is LIQJYKBCOHXFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-5-13(2,3)12(15)17-8-6-7-11(14)16-9-10-18-4/h5-10H2,1-4H3.
What are the key properties of [4-(2-methylsulfanylethoxy)-4-oxobutyl] 2,2-dimethylbutanoate?
[4-(2-methylsulfanylethoxy)-4-oxobutyl] 2,2-dimethylbutanoate has a molecular weight of 276.40 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylsulfanylethoxy)-4-oxobutyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58175810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).