2-acetylsulfanylethyl acetate

C6H10O3S — CID 11768876

IUPAC2-acetylsulfanylethyl acetate
SMILESCC(=O)OCCSC(C)=O
InChIInChI=1S/C6H10O3S/c1-5(7)9-3-4-10-6(2)8/h3-4H2,1-2H3
InChIKeyYPQQYZOHHPYRCZ-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.83
Rot. Bonds3

About 2-acetylsulfanylethyl acetate

2-acetylsulfanylethyl acetate (PubChem CID 11768876) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 2-acetylsulfanylethyl acetate.

Molecular Properties

Compound Name2-acetylsulfanylethyl acetate
PubChem CID11768876
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name2-acetylsulfanylethyl acetate
SMILESCC(=O)OCCSC(C)=O
InChIInChI=1S/C6H10O3S/c1-5(7)9-3-4-10-6(2)8/h3-4H2,1-2H3
InChIKeyYPQQYZOHHPYRCZ-UHFFFAOYSA-N
XLogP0.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanylethyl acetate?
The IUPAC name of 2-acetylsulfanylethyl acetate (CID 11768876) is 2-acetylsulfanylethyl acetate.
What is the SMILES notation for 2-acetylsulfanylethyl acetate?
The canonical SMILES for 2-acetylsulfanylethyl acetate is CC(=O)OCCSC(C)=O.
What is the InChIKey of 2-acetylsulfanylethyl acetate?
The InChIKey is YPQQYZOHHPYRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-5(7)9-3-4-10-6(2)8/h3-4H2,1-2H3.
What are the key properties of 2-acetylsulfanylethyl acetate?
2-acetylsulfanylethyl acetate has a molecular weight of 162.21 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanylethyl acetate is sourced from PubChem (CID 11768876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).