O-but-1-enyl ethanethioate

C6H10OS — CID 54012499

IUPACO-but-1-enyl ethanethioate
SMILESCCC=COC(C)=S
InChIInChI=1S/C6H10OS/c1-3-4-5-7-6(2)8/h4-5H,3H2,1-2H3
InChIKeyKTIFNUGDZKEVTN-UHFFFAOYSA-N
MW130.21 g/mol
LogP2.27
Rot. Bonds2

About O-but-1-enyl ethanethioate

O-but-1-enyl ethanethioate (PubChem CID 54012499) has the molecular formula C6H10OS and a molecular weight of 130.21 g/mol. Its IUPAC name is O-but-1-enyl ethanethioate.

Molecular Properties

Compound NameO-but-1-enyl ethanethioate
PubChem CID54012499
Molecular FormulaC6H10OS
Molecular Weight130.21 g/mol
Exact Mass130.05
IUPAC NameO-but-1-enyl ethanethioate
SMILESCCC=COC(C)=S
InChIInChI=1S/C6H10OS/c1-3-4-5-7-6(2)8/h4-5H,3H2,1-2H3
InChIKeyKTIFNUGDZKEVTN-UHFFFAOYSA-N
XLogP2.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-but-1-enyl ethanethioate?
The IUPAC name of O-but-1-enyl ethanethioate (CID 54012499) is O-but-1-enyl ethanethioate.
What is the SMILES notation for O-but-1-enyl ethanethioate?
The canonical SMILES for O-but-1-enyl ethanethioate is CCC=COC(C)=S.
What is the InChIKey of O-but-1-enyl ethanethioate?
The InChIKey is KTIFNUGDZKEVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS/c1-3-4-5-7-6(2)8/h4-5H,3H2,1-2H3.
What are the key properties of O-but-1-enyl ethanethioate?
O-but-1-enyl ethanethioate has a molecular weight of 130.21 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-but-1-enyl ethanethioate is sourced from PubChem (CID 54012499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).