O-propyl (E)-3-phenylprop-2-enethioate

C12H14OS — CID 20518035

IUPACO-propyl (E)-3-phenylprop-2-enethioate
SMILESCCCOC(=S)/C=C/c1ccccc1
InChIInChI=1S/C12H14OS/c1-2-10-13-12(14)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+
InChIKeyBUKCZSRAEUHESD-CMDGGOBGSA-N
MW206.31 g/mol
LogP3.45
Rot. Bonds4

About O-propyl (E)-3-phenylprop-2-enethioate

O-propyl (E)-3-phenylprop-2-enethioate (PubChem CID 20518035) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is O-propyl (E)-3-phenylprop-2-enethioate.

Molecular Properties

Compound NameO-propyl (E)-3-phenylprop-2-enethioate
PubChem CID20518035
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC NameO-propyl (E)-3-phenylprop-2-enethioate
SMILESCCCOC(=S)/C=C/c1ccccc1
InChIInChI=1S/C12H14OS/c1-2-10-13-12(14)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+
InChIKeyBUKCZSRAEUHESD-CMDGGOBGSA-N
XLogP3.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-propyl (E)-3-phenylprop-2-enethioate?
The IUPAC name of O-propyl (E)-3-phenylprop-2-enethioate (CID 20518035) is O-propyl (E)-3-phenylprop-2-enethioate.
What is the SMILES notation for O-propyl (E)-3-phenylprop-2-enethioate?
The canonical SMILES for O-propyl (E)-3-phenylprop-2-enethioate is CCCOC(=S)/C=C/c1ccccc1.
What is the InChIKey of O-propyl (E)-3-phenylprop-2-enethioate?
The InChIKey is BUKCZSRAEUHESD-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H14OS/c1-2-10-13-12(14)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+.
What are the key properties of O-propyl (E)-3-phenylprop-2-enethioate?
O-propyl (E)-3-phenylprop-2-enethioate has a molecular weight of 206.31 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl (E)-3-phenylprop-2-enethioate is sourced from PubChem (CID 20518035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).