O-ethyl but-3-enethioate

C6H10OS — CID 54247260

IUPACO-ethyl but-3-enethioate
SMILESC=CCC(=S)OCC
InChIInChI=1S/C6H10OS/c1-3-5-6(8)7-4-2/h3H,1,4-5H2,2H3
InChIKeyQUDLNJZPZYFVRT-UHFFFAOYSA-N
MW130.21 g/mol
LogP1.93
Rot. Bonds3

About O-ethyl but-3-enethioate

O-ethyl but-3-enethioate (PubChem CID 54247260) has the molecular formula C6H10OS and a molecular weight of 130.21 g/mol. Its IUPAC name is O-ethyl but-3-enethioate.

Molecular Properties

Compound NameO-ethyl but-3-enethioate
PubChem CID54247260
Molecular FormulaC6H10OS
Molecular Weight130.21 g/mol
Exact Mass130.05
IUPAC NameO-ethyl but-3-enethioate
SMILESC=CCC(=S)OCC
InChIInChI=1S/C6H10OS/c1-3-5-6(8)7-4-2/h3H,1,4-5H2,2H3
InChIKeyQUDLNJZPZYFVRT-UHFFFAOYSA-N
XLogP1.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-ethyl but-3-enethioate?
The IUPAC name of O-ethyl but-3-enethioate (CID 54247260) is O-ethyl but-3-enethioate.
What is the SMILES notation for O-ethyl but-3-enethioate?
The canonical SMILES for O-ethyl but-3-enethioate is C=CCC(=S)OCC.
What is the InChIKey of O-ethyl but-3-enethioate?
The InChIKey is QUDLNJZPZYFVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS/c1-3-5-6(8)7-4-2/h3H,1,4-5H2,2H3.
What are the key properties of O-ethyl but-3-enethioate?
O-ethyl but-3-enethioate has a molecular weight of 130.21 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl but-3-enethioate is sourced from PubChem (CID 54247260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).