4-oxo-4-sulfinatosilylbut-1-ene

C4H7O3SSi- — CID 174858825

IUPAC4-oxo-4-sulfinatosilylbut-1-ene
SMILESC=CCC(=O)[SiH2]S(=O)[O-]
InChIInChI=1S/C4H8O3SSi/c1-2-3-4(5)9-8(6)7/h2H,1,3,9H2,(H,6,7)/p-1
InChIKeyCJQAQSGLSMLJMQ-UHFFFAOYSA-M
MW163.25 g/mol
LogP-0.95
Rot. Bonds4

About 4-oxo-4-sulfinatosilylbut-1-ene

4-oxo-4-sulfinatosilylbut-1-ene (PubChem CID 174858825) has the molecular formula C4H7O3SSi- and a molecular weight of 163.25 g/mol. Its IUPAC name is 4-oxo-4-sulfinatosilylbut-1-ene.

Molecular Properties

Compound Name4-oxo-4-sulfinatosilylbut-1-ene
PubChem CID174858825
Molecular FormulaC4H7O3SSi-
Molecular Weight163.25 g/mol
Exact Mass162.99
IUPAC Name4-oxo-4-sulfinatosilylbut-1-ene
SMILESC=CCC(=O)[SiH2]S(=O)[O-]
InChIInChI=1S/C4H8O3SSi/c1-2-3-4(5)9-8(6)7/h2H,1,3,9H2,(H,6,7)/p-1
InChIKeyCJQAQSGLSMLJMQ-UHFFFAOYSA-M
XLogP-0.95
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.25
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-sulfinatosilylbut-1-ene?
The IUPAC name of 4-oxo-4-sulfinatosilylbut-1-ene (CID 174858825) is 4-oxo-4-sulfinatosilylbut-1-ene.
What is the SMILES notation for 4-oxo-4-sulfinatosilylbut-1-ene?
The canonical SMILES for 4-oxo-4-sulfinatosilylbut-1-ene is C=CCC(=O)[SiH2]S(=O)[O-].
What is the InChIKey of 4-oxo-4-sulfinatosilylbut-1-ene?
The InChIKey is CJQAQSGLSMLJMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O3SSi/c1-2-3-4(5)9-8(6)7/h2H,1,3,9H2,(H,6,7)/p-1.
What are the key properties of 4-oxo-4-sulfinatosilylbut-1-ene?
4-oxo-4-sulfinatosilylbut-1-ene has a molecular weight of 163.25 g/mol, XLogP of -0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-sulfinatosilylbut-1-ene is sourced from PubChem (CID 174858825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).