S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate

C19H20O3S — CID 169458371

IUPACS-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
SMILESCOc1ccc(C=CCSC(C)=O)cc1OCc1ccccc1
InChIInChI=1S/C19H20O3S/c1-15(20)23-12-6-9-16-10-11-18(21-2)19(13-16)22-14-17-7-4-3-5-8-17/h3-11,13H,12,14H2,1-2H3
InChIKeyLOKDUPKPZAEPLA-UHFFFAOYSA-N
MW328.43 g/mol
LogP4.57
Rot. Bonds7

About S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate

S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate (PubChem CID 169458371) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
PubChem CID169458371
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC NameS-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
SMILESCOc1ccc(C=CCSC(C)=O)cc1OCc1ccccc1
InChIInChI=1S/C19H20O3S/c1-15(20)23-12-6-9-16-10-11-18(21-2)19(13-16)22-14-17-7-4-3-5-8-17/h3-11,13H,12,14H2,1-2H3
InChIKeyLOKDUPKPZAEPLA-UHFFFAOYSA-N
XLogP4.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458225
1-methoxy-4-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-phenylmethoxybenzene
CID 54382192
S-[3-(3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458192
(E)-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylbut-3-en-2-one
CID 22246671
S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081
3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enehydrazide
CID 131849552
S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457080
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
CID 12681944
methyl 5-[[4-(3-acetylsulfanylprop-1-enyl)-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 169458360
N-methoxy-3-(4-methoxy-3-phenylmethoxyphenyl)-N,2-dimethylprop-2-enamide
CID 73443908
S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458511
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712

Frequently Asked Questions

What is the IUPAC name of S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate (CID 169458371) is S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate is COc1ccc(C=CCSC(C)=O)cc1OCc1ccccc1.
What is the InChIKey of S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate?
The InChIKey is LOKDUPKPZAEPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c1-15(20)23-12-6-9-16-10-11-18(21-2)19(13-16)22-14-17-7-4-3-5-8-17/h3-11,13H,12,14H2,1-2H3.
What are the key properties of S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate?
S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate has a molecular weight of 328.43 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).