2-sulfanylethenyl acetate

C4H6O2S — CID 151093628

IUPAC2-sulfanylethenyl acetate
SMILESCC(=O)OC=CS
InChIInChI=1S/C4H6O2S/c1-4(5)6-2-3-7/h2-3,7H,1H3
InChIKeyMMQPQYAGAHLRIO-UHFFFAOYSA-N
MW118.16 g/mol
LogP0.95
Rot. Bonds1

About 2-sulfanylethenyl acetate

2-sulfanylethenyl acetate (PubChem CID 151093628) has the molecular formula C4H6O2S and a molecular weight of 118.16 g/mol. Its IUPAC name is 2-sulfanylethenyl acetate.

Molecular Properties

Compound Name2-sulfanylethenyl acetate
PubChem CID151093628
Molecular FormulaC4H6O2S
Molecular Weight118.16 g/mol
Exact Mass118.01
IUPAC Name2-sulfanylethenyl acetate
SMILESCC(=O)OC=CS
InChIInChI=1S/C4H6O2S/c1-4(5)6-2-3-7/h2-3,7H,1H3
InChIKeyMMQPQYAGAHLRIO-UHFFFAOYSA-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 2-sulfanylethenyl acetate?
The IUPAC name of 2-sulfanylethenyl acetate (CID 151093628) is 2-sulfanylethenyl acetate.
What is the SMILES notation for 2-sulfanylethenyl acetate?
The canonical SMILES for 2-sulfanylethenyl acetate is CC(=O)OC=CS.
What is the InChIKey of 2-sulfanylethenyl acetate?
The InChIKey is MMQPQYAGAHLRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2S/c1-4(5)6-2-3-7/h2-3,7H,1H3.
What are the key properties of 2-sulfanylethenyl acetate?
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 2-sulfanylethenyl acetate is sourced from PubChem (CID 151093628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).