O-ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enethioate

C14H18O4S — CID 6450714

IUPACO-ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enethioate
SMILESCCOC(=S)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H18O4S/c1-5-18-13(19)7-6-10-8-11(15-2)14(17-4)12(9-10)16-3/h6-9H,5H2,1-4H3/b7-6+
InChIKeyJUABUGKQZWXRLB-VOTSOKGWSA-N
MW282.36 g/mol
LogP3.09
Rot. Bonds6

About O-ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enethioate

O-ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enethioate (PubChem CID 6450714) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is O-ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enethioate.

Molecular Properties

Compound NameO-ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enethioate
PubChem CID6450714
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC NameO-ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enethioate
SMILESCCOC(=S)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H18O4S/c1-5-18-13(19)7-6-10-8-11(15-2)14(17-4)12(9-10)16-3/h6-9H,5H2,1-4H3/b7-6+
InChIKeyJUABUGKQZWXRLB-VOTSOKGWSA-N
XLogP3.09
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4,5-trimethoxyphenyl)prop-2-enethioate?
The IUPAC name of O-ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enethioate (CID 6450714) is O-ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enethioate.
What is the SMILES notation for O-ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enethioate?
The canonical SMILES for O-ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enethioate is CCOC(=S)/C=C/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of O-ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enethioate?
The InChIKey is JUABUGKQZWXRLB-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H18O4S/c1-5-18-13(19)7-6-10-8-11(15-2)14(17-4)12(9-10)16-3/h6-9H,5H2,1-4H3/b7-6+.
What are the key properties of O-ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enethioate?
O-ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enethioate has a molecular weight of 282.36 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enethioate is sourced from PubChem (CID 6450714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).