2-(2-acetyloxyethylsulfanyl)ethyl acetate

C8H14O4S — CID 20270

IUPAC2-(2-acetyloxyethylsulfanyl)ethyl acetate
SMILESCC(=O)OCCSCCOC(C)=O
InChIInChI=1S/C8H14O4S/c1-7(9)11-3-5-13-6-4-12-8(2)10/h3-6H2,1-2H3
InChIKeyHWLINJPYLXLANY-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.85
Rot. Bonds6

About 2-(2-acetyloxyethylsulfanyl)ethyl acetate

2-(2-acetyloxyethylsulfanyl)ethyl acetate (PubChem CID 20270) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-(2-acetyloxyethylsulfanyl)ethyl acetate.

Molecular Properties

Compound Name2-(2-acetyloxyethylsulfanyl)ethyl acetate
PubChem CID20270
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name2-(2-acetyloxyethylsulfanyl)ethyl acetate
SMILESCC(=O)OCCSCCOC(C)=O
InChIInChI=1S/C8H14O4S/c1-7(9)11-3-5-13-6-4-12-8(2)10/h3-6H2,1-2H3
InChIKeyHWLINJPYLXLANY-UHFFFAOYSA-N
XLogP0.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.85
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 2-(2-acetyloxyethylsulfanyl)ethyl acetate?
The IUPAC name of 2-(2-acetyloxyethylsulfanyl)ethyl acetate (CID 20270) is 2-(2-acetyloxyethylsulfanyl)ethyl acetate.
What is the SMILES notation for 2-(2-acetyloxyethylsulfanyl)ethyl acetate?
The canonical SMILES for 2-(2-acetyloxyethylsulfanyl)ethyl acetate is CC(=O)OCCSCCOC(C)=O.
What is the InChIKey of 2-(2-acetyloxyethylsulfanyl)ethyl acetate?
The InChIKey is HWLINJPYLXLANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-7(9)11-3-5-13-6-4-12-8(2)10/h3-6H2,1-2H3.
What are the key properties of 2-(2-acetyloxyethylsulfanyl)ethyl acetate?
2-(2-acetyloxyethylsulfanyl)ethyl acetate has a molecular weight of 206.26 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxyethylsulfanyl)ethyl acetate is sourced from PubChem (CID 20270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).