methyl 3-hydroxy-2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]prop-2-enoate

C14H16O5S — CID 67827444

IUPACmethyl 3-hydroxy-2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]prop-2-enoate
SMILESCOC(=O)C(=CO)c1ccccc1SC(C)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/h4-9,15H,1-3H3
InChIKeyVWTHVRXFEWNBOY-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.41
Rot. Bonds5

About methyl 3-hydroxy-2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]prop-2-enoate

methyl 3-hydroxy-2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]prop-2-enoate (PubChem CID 67827444) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]prop-2-enoate
PubChem CID67827444
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Namemethyl 3-hydroxy-2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]prop-2-enoate
SMILESCOC(=O)C(=CO)c1ccccc1SC(C)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/h4-9,15H,1-3H3
InChIKeyVWTHVRXFEWNBOY-UHFFFAOYSA-N
XLogP2.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]prop-2-enoate?
The IUPAC name of methyl 3-hydroxy-2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]prop-2-enoate (CID 67827444) is methyl 3-hydroxy-2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-hydroxy-2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]prop-2-enoate?
The canonical SMILES for methyl 3-hydroxy-2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]prop-2-enoate is COC(=O)C(=CO)c1ccccc1SC(C)C(=O)OC.
What is the InChIKey of methyl 3-hydroxy-2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]prop-2-enoate?
The InChIKey is VWTHVRXFEWNBOY-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/h4-9,15H,1-3H3.
What are the key properties of methyl 3-hydroxy-2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]prop-2-enoate?
methyl 3-hydroxy-2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]prop-2-enoate has a molecular weight of 296.34 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]prop-2-enoate is sourced from PubChem (CID 67827444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).