ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate

C13H16O2S — CID 12522446

IUPACethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate
SMILESCCOC(=O)CSC/C=C/c1ccccc1
InChIInChI=1S/C13H16O2S/c1-2-15-13(14)11-16-10-6-9-12-7-4-3-5-8-12/h3-9H,2,10-11H2,1H3/b9-6+
InChIKeyPOPROJLSCQTUJO-RMKNXTFCSA-N
MW236.34 g/mol
LogP3.00
Rot. Bonds6

About ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate

ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate (PubChem CID 12522446) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate
PubChem CID12522446
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Nameethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate
SMILESCCOC(=O)CSC/C=C/c1ccccc1
InChIInChI=1S/C13H16O2S/c1-2-15-13(14)11-16-10-6-9-12-7-4-3-5-8-12/h3-9H,2,10-11H2,1H3/b9-6+
InChIKeyPOPROJLSCQTUJO-RMKNXTFCSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid
CID 23172742
ethyl 2-amino-3-(3-phenylprop-2-enylsulfanyl)propanoate
CID 77021039
N-(4-methylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide
CID 2118628
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
ethyl 2-[methyl(3-phenylprop-2-enyl)amino]acetate
CID 76932222
ethyl carbamate;stilbene
CID 175156091
ethyl acetate;stilbene
CID 159556390
ethyl (E)-8-phenyloct-7-enoate
CID 139263664
[(E)-3-methylsulfanylprop-1-enyl]benzene
CID 5370626
ethyl 2-[4-[(E)-2-phenylethenyl]phenyl]acetate
CID 142533031
diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 10957226

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate?
The IUPAC name of ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate (CID 12522446) is ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate is CCOC(=O)CSC/C=C/c1ccccc1.
What is the InChIKey of ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate?
The InChIKey is POPROJLSCQTUJO-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H16O2S/c1-2-15-13(14)11-16-10-6-9-12-7-4-3-5-8-12/h3-9H,2,10-11H2,1H3/b9-6+.
What are the key properties of ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate?
ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate has a molecular weight of 236.34 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate is sourced from PubChem (CID 12522446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).