[(E)-2-sulfanylethenyl] acetate

C4H6O2S — CID 88605522

IUPAC[(E)-2-sulfanylethenyl] acetate
SMILESCC(=O)O/C=C/S
InChIInChI=1S/C4H6O2S/c1-4(5)6-2-3-7/h2-3,7H,1H3/b3-2+
InChIKeyMMQPQYAGAHLRIO-NSCUHMNNSA-N
MW118.16 g/mol
LogP0.95
Rot. Bonds1

About [(E)-2-sulfanylethenyl] acetate

[(E)-2-sulfanylethenyl] acetate (PubChem CID 88605522) has the molecular formula C4H6O2S and a molecular weight of 118.16 g/mol. Its IUPAC name is [(E)-2-sulfanylethenyl] acetate.

Molecular Properties

Compound Name[(E)-2-sulfanylethenyl] acetate
PubChem CID88605522
Molecular FormulaC4H6O2S
Molecular Weight118.16 g/mol
Exact Mass118.01
IUPAC Name[(E)-2-sulfanylethenyl] acetate
SMILESCC(=O)O/C=C/S
InChIInChI=1S/C4H6O2S/c1-4(5)6-2-3-7/h2-3,7H,1H3/b3-2+
InChIKeyMMQPQYAGAHLRIO-NSCUHMNNSA-N
XLogP0.95
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-sulfanylethenyl] acetate?
The IUPAC name of [(E)-2-sulfanylethenyl] acetate (CID 88605522) is [(E)-2-sulfanylethenyl] acetate.
What is the SMILES notation for [(E)-2-sulfanylethenyl] acetate?
The canonical SMILES for [(E)-2-sulfanylethenyl] acetate is CC(=O)O/C=C/S.
What is the InChIKey of [(E)-2-sulfanylethenyl] acetate?
The InChIKey is MMQPQYAGAHLRIO-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H6O2S/c1-4(5)6-2-3-7/h2-3,7H,1H3/b3-2+.
What are the key properties of [(E)-2-sulfanylethenyl] acetate?
[(E)-2-sulfanylethenyl] acetate has a molecular weight of 118.16 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-sulfanylethenyl] acetate is sourced from PubChem (CID 88605522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).