(4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium

C9H15O4S+ — CID 139727571

IUPAC(4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium
SMILESCOC(=O)C(=CC[S+](C)C)C(=O)OC
InChIInChI=1S/C9H15O4S/c1-12-8(10)7(9(11)13-2)5-6-14(3)4/h5H,6H2,1-4H3/q+1
InChIKeyBZAGRBZUJNMATR-UHFFFAOYSA-N
MW219.28 g/mol
LogP0.14
Rot. Bonds4

About (4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium

(4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium (PubChem CID 139727571) has the molecular formula C9H15O4S+ and a molecular weight of 219.28 g/mol. Its IUPAC name is (4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium.

Molecular Properties

Compound Name(4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium
PubChem CID139727571
Molecular FormulaC9H15O4S+
Molecular Weight219.28 g/mol
Exact Mass219.07
IUPAC Name(4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium
SMILESCOC(=O)C(=CC[S+](C)C)C(=O)OC
InChIInChI=1S/C9H15O4S/c1-12-8(10)7(9(11)13-2)5-6-14(3)4/h5H,6H2,1-4H3/q+1
InChIKeyBZAGRBZUJNMATR-UHFFFAOYSA-N
XLogP0.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium?
The IUPAC name of (4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium (CID 139727571) is (4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium.
What is the SMILES notation for (4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium?
The canonical SMILES for (4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium is COC(=O)C(=CC[S+](C)C)C(=O)OC.
What is the InChIKey of (4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium?
The InChIKey is BZAGRBZUJNMATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O4S/c1-12-8(10)7(9(11)13-2)5-6-14(3)4/h5H,6H2,1-4H3/q+1.
What are the key properties of (4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium?
(4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium has a molecular weight of 219.28 g/mol, XLogP of 0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium is sourced from PubChem (CID 139727571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).