ethenyl methylsulfanylformate

C4H6O2S — CID 91523393

IUPACethenyl methylsulfanylformate
SMILESC=COC(=O)SC
InChIInChI=1S/C4H6O2S/c1-3-6-4(5)7-2/h3H,1H2,2H3
InChIKeyLUVUBBGGFWUJLM-UHFFFAOYSA-N
MW118.16 g/mol
LogP1.63
Rot. Bonds1

About ethenyl methylsulfanylformate

ethenyl methylsulfanylformate (PubChem CID 91523393) has the molecular formula C4H6O2S and a molecular weight of 118.16 g/mol. Its IUPAC name is ethenyl methylsulfanylformate.

Molecular Properties

Compound Nameethenyl methylsulfanylformate
PubChem CID91523393
Molecular FormulaC4H6O2S
Molecular Weight118.16 g/mol
Exact Mass118.01
IUPAC Nameethenyl methylsulfanylformate
SMILESC=COC(=O)SC
InChIInChI=1S/C4H6O2S/c1-3-6-4(5)7-2/h3H,1H2,2H3
InChIKeyLUVUBBGGFWUJLM-UHFFFAOYSA-N
XLogP1.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethenyl methylsulfanylformate?
The IUPAC name of ethenyl methylsulfanylformate (CID 91523393) is ethenyl methylsulfanylformate.
What is the SMILES notation for ethenyl methylsulfanylformate?
The canonical SMILES for ethenyl methylsulfanylformate is C=COC(=O)SC.
What is the InChIKey of ethenyl methylsulfanylformate?
The InChIKey is LUVUBBGGFWUJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2S/c1-3-6-4(5)7-2/h3H,1H2,2H3.
What are the key properties of ethenyl methylsulfanylformate?
ethenyl methylsulfanylformate has a molecular weight of 118.16 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl methylsulfanylformate is sourced from PubChem (CID 91523393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).