1-O-ethyl 6-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate

C15H16O5S — CID 54288746

IUPAC1-O-ethyl 6-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate
SMILESCCOC(=O)C(=CCC(=O)C(=O)OC)Sc1ccccc1
InChIInChI=1S/C15H16O5S/c1-3-20-15(18)13(10-9-12(16)14(17)19-2)21-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyRWAAFWCMRMLJKK-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.36
Rot. Bonds7

About 1-O-ethyl 6-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate

1-O-ethyl 6-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate (PubChem CID 54288746) has the molecular formula C15H16O5S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-O-ethyl 6-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 6-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate
PubChem CID54288746
Molecular FormulaC15H16O5S
Molecular Weight308.36 g/mol
Exact Mass308.07
IUPAC Name1-O-ethyl 6-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate
SMILESCCOC(=O)C(=CCC(=O)C(=O)OC)Sc1ccccc1
InChIInChI=1S/C15H16O5S/c1-3-20-15(18)13(10-9-12(16)14(17)19-2)21-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyRWAAFWCMRMLJKK-UHFFFAOYSA-N
XLogP2.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate?
The IUPAC name of 1-O-ethyl 6-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate (CID 54288746) is 1-O-ethyl 6-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate.
What is the SMILES notation for 1-O-ethyl 6-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate?
The canonical SMILES for 1-O-ethyl 6-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate is CCOC(=O)C(=CCC(=O)C(=O)OC)Sc1ccccc1.
What is the InChIKey of 1-O-ethyl 6-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate?
The InChIKey is RWAAFWCMRMLJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5S/c1-3-20-15(18)13(10-9-12(16)14(17)19-2)21-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 1-O-ethyl 6-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate?
1-O-ethyl 6-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate has a molecular weight of 308.36 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate is sourced from PubChem (CID 54288746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).