methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate

C13H16O4S — CID 125468867

IUPACmethyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate
SMILESCCOC(=O)CCSc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H16O4S/c1-3-17-12(14)8-9-18-11-6-4-10(5-7-11)13(15)16-2/h4-7H,3,8-9H2,1-2H3
InChIKeyTVENPCHSFNZGBF-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.52
Rot. Bonds6

About methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate

methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate (PubChem CID 125468867) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate
PubChem CID125468867
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Namemethyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate
SMILESCCOC(=O)CCSc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H16O4S/c1-3-17-12(14)8-9-18-11-6-4-10(5-7-11)13(15)16-2/h4-7H,3,8-9H2,1-2H3
InChIKeyTVENPCHSFNZGBF-UHFFFAOYSA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate
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ethyl 4-propylsulfanylbenzoate
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ethyl 3-anthracen-2-ylsulfanylpropanoate
CID 11659590
methyl 3-(4-acetylphenyl)sulfanylpropanoate
CID 43408294
ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate
CID 8853703
methyl 4-(2-acetylsulfanylethylsulfanyl)benzoate
CID 18350696
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
ethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate
CID 2948872
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
ethyl 3-[3-(1-methoxyethenyl)phenyl]sulfanylpropanoate
CID 167307461
methyl 4-[3-(methylamino)propylsulfanyl]benzoate
CID 106441067
methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate
CID 60649490

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate?
The IUPAC name of methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate (CID 125468867) is methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate.
What is the SMILES notation for methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate?
The canonical SMILES for methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate is CCOC(=O)CCSc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate?
The InChIKey is TVENPCHSFNZGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-3-17-12(14)8-9-18-11-6-4-10(5-7-11)13(15)16-2/h4-7H,3,8-9H2,1-2H3.
What are the key properties of methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate?
methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate has a molecular weight of 268.33 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate is sourced from PubChem (CID 125468867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).