4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid

C9H8O6S — CID 123323668

IUPAC4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid
SMILESCOC(=O)C=CC(=O)OC(=O)C=CC(=O)S
InChIInChI=1S/C9H8O6S/c1-14-6(10)2-3-7(11)15-8(12)4-5-9(13)16/h2-5H,1H3,(H,13,16)
InChIKeyKIQTVGFHMLVELB-UHFFFAOYSA-N
MW244.22 g/mol
LogP-0.20
Rot. Bonds4

About 4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid

4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid (PubChem CID 123323668) has the molecular formula C9H8O6S and a molecular weight of 244.22 g/mol. Its IUPAC name is 4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid.

Molecular Properties

Compound Name4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid
PubChem CID123323668
Molecular FormulaC9H8O6S
Molecular Weight244.22 g/mol
Exact Mass244.00
IUPAC Name4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid
SMILESCOC(=O)C=CC(=O)OC(=O)C=CC(=O)S
InChIInChI=1S/C9H8O6S/c1-14-6(10)2-3-7(11)15-8(12)4-5-9(13)16/h2-5H,1H3,(H,13,16)
InChIKeyKIQTVGFHMLVELB-UHFFFAOYSA-N
XLogP-0.20
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid?
The IUPAC name of 4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid (CID 123323668) is 4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid.
What is the SMILES notation for 4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid?
The canonical SMILES for 4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid is COC(=O)C=CC(=O)OC(=O)C=CC(=O)S.
What is the InChIKey of 4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid?
The InChIKey is KIQTVGFHMLVELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6S/c1-14-6(10)2-3-7(11)15-8(12)4-5-9(13)16/h2-5H,1H3,(H,13,16).
What are the key properties of 4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid?
4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid has a molecular weight of 244.22 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid is sourced from PubChem (CID 123323668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).