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

C15H16O5S — CID 54522573

IUPAC6-O-ethyl 1-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate
SMILESCCOC(=O)C(=O)CC=C(Sc1ccccc1)C(=O)OC
InChIInChI=1S/C15H16O5S/c1-3-20-14(17)12(16)9-10-13(15(18)19-2)21-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyYQWITVVBNSVMHY-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.36
Rot. Bonds7

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

6-O-ethyl 1-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate (PubChem CID 54522573) has the molecular formula C15H16O5S and a molecular weight of 308.36 g/mol. Its IUPAC name is 6-O-ethyl 1-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate.

Molecular Properties

Compound Name6-O-ethyl 1-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate
PubChem CID54522573
Molecular FormulaC15H16O5S
Molecular Weight308.36 g/mol
Exact Mass308.07
IUPAC Name6-O-ethyl 1-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate
SMILESCCOC(=O)C(=O)CC=C(Sc1ccccc1)C(=O)OC
InChIInChI=1S/C15H16O5S/c1-3-20-14(17)12(16)9-10-13(15(18)19-2)21-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyYQWITVVBNSVMHY-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 6-O-ethyl 1-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate?
The IUPAC name of 6-O-ethyl 1-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate (CID 54522573) is 6-O-ethyl 1-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate.
What is the SMILES notation for 6-O-ethyl 1-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate?
The canonical SMILES for 6-O-ethyl 1-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate is CCOC(=O)C(=O)CC=C(Sc1ccccc1)C(=O)OC.
What is the InChIKey of 6-O-ethyl 1-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate?
The InChIKey is YQWITVVBNSVMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5S/c1-3-20-14(17)12(16)9-10-13(15(18)19-2)21-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 6-O-ethyl 1-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate?
6-O-ethyl 1-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 6-O-ethyl 1-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate is sourced from PubChem (CID 54522573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).