ethenyl propylsulfanylformate

C6H10O2S — CID 54398583

IUPACethenyl propylsulfanylformate
SMILESC=COC(=O)SCCC
InChIInChI=1S/C6H10O2S/c1-3-5-9-6(7)8-4-2/h4H,2-3,5H2,1H3
InChIKeyWQELFWYXWKMYNI-UHFFFAOYSA-N
MW146.21 g/mol
LogP2.41
Rot. Bonds3

About ethenyl propylsulfanylformate

ethenyl propylsulfanylformate (PubChem CID 54398583) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is ethenyl propylsulfanylformate.

Molecular Properties

Compound Nameethenyl propylsulfanylformate
PubChem CID54398583
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Nameethenyl propylsulfanylformate
SMILESC=COC(=O)SCCC
InChIInChI=1S/C6H10O2S/c1-3-5-9-6(7)8-4-2/h4H,2-3,5H2,1H3
InChIKeyWQELFWYXWKMYNI-UHFFFAOYSA-N
XLogP2.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 52.41
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 propylsulfanylformate?
The IUPAC name of ethenyl propylsulfanylformate (CID 54398583) is ethenyl propylsulfanylformate.
What is the SMILES notation for ethenyl propylsulfanylformate?
The canonical SMILES for ethenyl propylsulfanylformate is C=COC(=O)SCCC.
What is the InChIKey of ethenyl propylsulfanylformate?
The InChIKey is WQELFWYXWKMYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-3-5-9-6(7)8-4-2/h4H,2-3,5H2,1H3.
What are the key properties of ethenyl propylsulfanylformate?
ethenyl propylsulfanylformate has a molecular weight of 146.21 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl propylsulfanylformate is sourced from PubChem (CID 54398583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).