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

C11H12OS — CID 5387444

IUPACO-ethyl (E)-3-phenylprop-2-enethioate
SMILESCCOC(=S)/C=C/c1ccccc1
InChIInChI=1S/C11H12OS/c1-2-12-11(13)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
InChIKeyBBGYVZJRHVBAEI-CMDGGOBGSA-N
MW192.28 g/mol
LogP3.06
Rot. Bonds3

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

O-ethyl (E)-3-phenylprop-2-enethioate (PubChem CID 5387444) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is O-ethyl (E)-3-phenylprop-2-enethioate.

Molecular Properties

Compound NameO-ethyl (E)-3-phenylprop-2-enethioate
PubChem CID5387444
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC NameO-ethyl (E)-3-phenylprop-2-enethioate
SMILESCCOC(=S)/C=C/c1ccccc1
InChIInChI=1S/C11H12OS/c1-2-12-11(13)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
InChIKeyBBGYVZJRHVBAEI-CMDGGOBGSA-N
XLogP3.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 53.06
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-ethyl (E)-3-phenylprop-2-enethioate?
The IUPAC name of O-ethyl (E)-3-phenylprop-2-enethioate (CID 5387444) is O-ethyl (E)-3-phenylprop-2-enethioate.
What is the SMILES notation for O-ethyl (E)-3-phenylprop-2-enethioate?
The canonical SMILES for O-ethyl (E)-3-phenylprop-2-enethioate is CCOC(=S)/C=C/c1ccccc1.
What is the InChIKey of O-ethyl (E)-3-phenylprop-2-enethioate?
The InChIKey is BBGYVZJRHVBAEI-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H12OS/c1-2-12-11(13)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+.
What are the key properties of O-ethyl (E)-3-phenylprop-2-enethioate?
O-ethyl (E)-3-phenylprop-2-enethioate has a molecular weight of 192.28 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (E)-3-phenylprop-2-enethioate is sourced from PubChem (CID 5387444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).