2-O-(2-ethylsulfanylethyl) 1-O-(2-methylsulfanylethyl) oxalate

C9H16O4S2 — CID 88606926

IUPAC2-O-(2-ethylsulfanylethyl) 1-O-(2-methylsulfanylethyl) oxalate
SMILESCCSCCOC(=O)C(=O)OCCSC
InChIInChI=1S/C9H16O4S2/c1-3-15-7-5-13-9(11)8(10)12-4-6-14-2/h3-7H2,1-2H3
InChIKeyRCYUPJNYTXSBTA-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.19
Rot. Bonds7

About 2-O-(2-ethylsulfanylethyl) 1-O-(2-methylsulfanylethyl) oxalate

2-O-(2-ethylsulfanylethyl) 1-O-(2-methylsulfanylethyl) oxalate (PubChem CID 88606926) has the molecular formula C9H16O4S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-O-(2-ethylsulfanylethyl) 1-O-(2-methylsulfanylethyl) oxalate.

Molecular Properties

Compound Name2-O-(2-ethylsulfanylethyl) 1-O-(2-methylsulfanylethyl) oxalate
PubChem CID88606926
Molecular FormulaC9H16O4S2
Molecular Weight252.36 g/mol
Exact Mass252.05
IUPAC Name2-O-(2-ethylsulfanylethyl) 1-O-(2-methylsulfanylethyl) oxalate
SMILESCCSCCOC(=O)C(=O)OCCSC
InChIInChI=1S/C9H16O4S2/c1-3-15-7-5-13-9(11)8(10)12-4-6-14-2/h3-7H2,1-2H3
InChIKeyRCYUPJNYTXSBTA-UHFFFAOYSA-N
XLogP1.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-(2-ethylsulfanylethyl) 1-O-(2-methylsulfanylethyl) oxalate?
The IUPAC name of 2-O-(2-ethylsulfanylethyl) 1-O-(2-methylsulfanylethyl) oxalate (CID 88606926) is 2-O-(2-ethylsulfanylethyl) 1-O-(2-methylsulfanylethyl) oxalate.
What is the SMILES notation for 2-O-(2-ethylsulfanylethyl) 1-O-(2-methylsulfanylethyl) oxalate?
The canonical SMILES for 2-O-(2-ethylsulfanylethyl) 1-O-(2-methylsulfanylethyl) oxalate is CCSCCOC(=O)C(=O)OCCSC.
What is the InChIKey of 2-O-(2-ethylsulfanylethyl) 1-O-(2-methylsulfanylethyl) oxalate?
The InChIKey is RCYUPJNYTXSBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S2/c1-3-15-7-5-13-9(11)8(10)12-4-6-14-2/h3-7H2,1-2H3.
What are the key properties of 2-O-(2-ethylsulfanylethyl) 1-O-(2-methylsulfanylethyl) oxalate?
2-O-(2-ethylsulfanylethyl) 1-O-(2-methylsulfanylethyl) oxalate has a molecular weight of 252.36 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-ethylsulfanylethyl) 1-O-(2-methylsulfanylethyl) oxalate is sourced from PubChem (CID 88606926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).