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

C14H18O4S — CID 3088350

IUPACO-ethyl 3-(3,4,5-trimethoxyphenyl)prop-2-enethioate
SMILESCCOC(=S)C=Cc1cc(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
InChIKeyJUABUGKQZWXRLB-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.09
Rot. Bonds6

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

O-ethyl 3-(3,4,5-trimethoxyphenyl)prop-2-enethioate (PubChem CID 3088350) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is O-ethyl 3-(3,4,5-trimethoxyphenyl)prop-2-enethioate.

Molecular Properties

Compound NameO-ethyl 3-(3,4,5-trimethoxyphenyl)prop-2-enethioate
PubChem CID3088350
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC NameO-ethyl 3-(3,4,5-trimethoxyphenyl)prop-2-enethioate
SMILESCCOC(=S)C=Cc1cc(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
InChIKeyJUABUGKQZWXRLB-UHFFFAOYSA-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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Related Compounds

(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
[(Z)-[(E)-4-(3,4,5-trimethoxyphenyl)but-3-en-2-ylidene]amino]thiourea
CID 5477899
ethyl 2,4-dimethyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-pyrrole-3-carboxylate
CID 9447194
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 173037255
(E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
CID 11511540
ethyl 4-acetyl-5-methyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108763592
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
CID 71350536
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492798
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 2897593

Frequently Asked Questions

What is the IUPAC name of O-ethyl 3-(3,4,5-trimethoxyphenyl)prop-2-enethioate?
The IUPAC name of O-ethyl 3-(3,4,5-trimethoxyphenyl)prop-2-enethioate (CID 3088350) is O-ethyl 3-(3,4,5-trimethoxyphenyl)prop-2-enethioate.
What is the SMILES notation for O-ethyl 3-(3,4,5-trimethoxyphenyl)prop-2-enethioate?
The canonical SMILES for O-ethyl 3-(3,4,5-trimethoxyphenyl)prop-2-enethioate is CCOC(=S)C=Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of O-ethyl 3-(3,4,5-trimethoxyphenyl)prop-2-enethioate?
The InChIKey is JUABUGKQZWXRLB-UHFFFAOYSA-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.
What are the key properties of O-ethyl 3-(3,4,5-trimethoxyphenyl)prop-2-enethioate?
O-ethyl 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 3-(3,4,5-trimethoxyphenyl)prop-2-enethioate is sourced from PubChem (CID 3088350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).