methyl 4-[2-(2-acetylsulfanyl-4-methoxyphenyl)-2-oxoethyl]benzoate

C19H18O5S — CID 86673619

IUPACmethyl 4-[2-(2-acetylsulfanyl-4-methoxyphenyl)-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)c2ccc(OC)cc2SC(C)=O)cc1
InChIInChI=1S/C19H18O5S/c1-12(20)25-18-11-15(23-2)8-9-16(18)17(21)10-13-4-6-14(7-5-13)19(22)24-3/h4-9,11H,10H2,1-3H3
InChIKeyMLJZNCGQBFHWDK-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.55
Rot. Bonds6

About methyl 4-[2-(2-acetylsulfanyl-4-methoxyphenyl)-2-oxoethyl]benzoate

methyl 4-[2-(2-acetylsulfanyl-4-methoxyphenyl)-2-oxoethyl]benzoate (PubChem CID 86673619) has the molecular formula C19H18O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl 4-[2-(2-acetylsulfanyl-4-methoxyphenyl)-2-oxoethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-acetylsulfanyl-4-methoxyphenyl)-2-oxoethyl]benzoate
PubChem CID86673619
Molecular FormulaC19H18O5S
Molecular Weight358.42 g/mol
Exact Mass358.09
IUPAC Namemethyl 4-[2-(2-acetylsulfanyl-4-methoxyphenyl)-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)c2ccc(OC)cc2SC(C)=O)cc1
InChIInChI=1S/C19H18O5S/c1-12(20)25-18-11-15(23-2)8-9-16(18)17(21)10-13-4-6-14(7-5-13)19(22)24-3/h4-9,11H,10H2,1-3H3
InChIKeyMLJZNCGQBFHWDK-UHFFFAOYSA-N
XLogP3.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(4-methoxyphenyl)acetyl]benzoate
CID 14946047
methyl 4-[2-(5-fluoro-2,4-dihydroxyphenyl)-2-oxoethyl]benzoate
CID 67367377
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
methyl 4-[(4-acetyl-3-ethylphenoxy)methyl]benzoate
CID 91864413
(4-methoxycarbonylphenyl)methyl 2-bromo-5-methoxybenzoate
CID 2637273
1-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)ethanone
CID 641829
S-(2,4-dimethoxyphenyl) ethanethioate
CID 91656983
methyl 4-[1-(4-methoxyphenyl)propan-2-yloxy]benzoate
CID 86053961
1-(6-methoxynaphthalen-2-yl)-2-(4-methylphenyl)ethanone
CID 135061178
methyl 4-[2-[[(1R)-1-(5-methoxy-2-pyridinyl)ethyl]amino]-2-oxoethyl]benzoate
CID 53321010
[5-methoxy-2-(2-phenylacetyl)phenyl] acetate
CID 12582102
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-acetylsulfanyl-4-methoxyphenyl)-2-oxoethyl]benzoate?
The IUPAC name of methyl 4-[2-(2-acetylsulfanyl-4-methoxyphenyl)-2-oxoethyl]benzoate (CID 86673619) is methyl 4-[2-(2-acetylsulfanyl-4-methoxyphenyl)-2-oxoethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(2-acetylsulfanyl-4-methoxyphenyl)-2-oxoethyl]benzoate?
The canonical SMILES for methyl 4-[2-(2-acetylsulfanyl-4-methoxyphenyl)-2-oxoethyl]benzoate is COC(=O)c1ccc(CC(=O)c2ccc(OC)cc2SC(C)=O)cc1.
What is the InChIKey of methyl 4-[2-(2-acetylsulfanyl-4-methoxyphenyl)-2-oxoethyl]benzoate?
The InChIKey is MLJZNCGQBFHWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5S/c1-12(20)25-18-11-15(23-2)8-9-16(18)17(21)10-13-4-6-14(7-5-13)19(22)24-3/h4-9,11H,10H2,1-3H3.
What are the key properties of methyl 4-[2-(2-acetylsulfanyl-4-methoxyphenyl)-2-oxoethyl]benzoate?
methyl 4-[2-(2-acetylsulfanyl-4-methoxyphenyl)-2-oxoethyl]benzoate has a molecular weight of 358.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-acetylsulfanyl-4-methoxyphenyl)-2-oxoethyl]benzoate is sourced from PubChem (CID 86673619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).