methyl 2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-3-oxopropanoate

C14H16O5S — CID 54412266

IUPACmethyl 2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-3-oxopropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(C=O)C(=O)OC
InChIInChI=1S/C14H16O5S/c1-9(13(16)18-2)20-12-7-5-4-6-10(12)11(8-15)14(17)19-3/h4-9,11H,1-3H3
InChIKeyVUYMUOADOFMGLY-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.80
Rot. Bonds6

About methyl 2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-3-oxopropanoate

methyl 2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-3-oxopropanoate (PubChem CID 54412266) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is methyl 2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-3-oxopropanoate
PubChem CID54412266
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Namemethyl 2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-3-oxopropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(C=O)C(=O)OC
InChIInChI=1S/C14H16O5S/c1-9(13(16)18-2)20-12-7-5-4-6-10(12)11(8-15)14(17)19-3/h4-9,11H,1-3H3
InChIKeyVUYMUOADOFMGLY-UHFFFAOYSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-3-oxopropanoate?
The IUPAC name of methyl 2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-3-oxopropanoate (CID 54412266) is methyl 2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-3-oxopropanoate.
What is the SMILES notation for methyl 2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-3-oxopropanoate?
The canonical SMILES for methyl 2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-3-oxopropanoate is COC(=O)C(C)Sc1ccccc1C(C=O)C(=O)OC.
What is the InChIKey of methyl 2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-3-oxopropanoate?
The InChIKey is VUYMUOADOFMGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c1-9(13(16)18-2)20-12-7-5-4-6-10(12)11(8-15)14(17)19-3/h4-9,11H,1-3H3.
What are the key properties of methyl 2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-3-oxopropanoate?
methyl 2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-3-oxopropanoate has a molecular weight of 296.34 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-3-oxopropanoate is sourced from PubChem (CID 54412266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).