O-(3-propylsulfanylprop-1-enyl) ethanethioate

C8H14OS2 — CID 91206860

IUPACO-(3-propylsulfanylprop-1-enyl) ethanethioate
SMILESCCCSCC=COC(C)=S
InChIInChI=1S/C8H14OS2/c1-3-6-11-7-4-5-9-8(2)10/h4-5H,3,6-7H2,1-2H3
InChIKeyUYMKEHPUGLUDNX-UHFFFAOYSA-N
MW190.33 g/mol
LogP3.01
Rot. Bonds5

About O-(3-propylsulfanylprop-1-enyl) ethanethioate

O-(3-propylsulfanylprop-1-enyl) ethanethioate (PubChem CID 91206860) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is O-(3-propylsulfanylprop-1-enyl) ethanethioate.

Molecular Properties

Compound NameO-(3-propylsulfanylprop-1-enyl) ethanethioate
PubChem CID91206860
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC NameO-(3-propylsulfanylprop-1-enyl) ethanethioate
SMILESCCCSCC=COC(C)=S
InChIInChI=1S/C8H14OS2/c1-3-6-11-7-4-5-9-8(2)10/h4-5H,3,6-7H2,1-2H3
InChIKeyUYMKEHPUGLUDNX-UHFFFAOYSA-N
XLogP3.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(3-propylsulfanylprop-1-enyl) ethanethioate?
The IUPAC name of O-(3-propylsulfanylprop-1-enyl) ethanethioate (CID 91206860) is O-(3-propylsulfanylprop-1-enyl) ethanethioate.
What is the SMILES notation for O-(3-propylsulfanylprop-1-enyl) ethanethioate?
The canonical SMILES for O-(3-propylsulfanylprop-1-enyl) ethanethioate is CCCSCC=COC(C)=S.
What is the InChIKey of O-(3-propylsulfanylprop-1-enyl) ethanethioate?
The InChIKey is UYMKEHPUGLUDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS2/c1-3-6-11-7-4-5-9-8(2)10/h4-5H,3,6-7H2,1-2H3.
What are the key properties of O-(3-propylsulfanylprop-1-enyl) ethanethioate?
O-(3-propylsulfanylprop-1-enyl) ethanethioate has a molecular weight of 190.33 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-propylsulfanylprop-1-enyl) ethanethioate is sourced from PubChem (CID 91206860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).