4-[bis(ethylsulfanyl)methylidene]-1,2-oxazol-5-one

C8H11NO2S2 — CID 58226150

IUPAC4-[bis(ethylsulfanyl)methylidene]-1,2-oxazol-5-one
SMILESCCSC(SCC)=C1C=NOC1=O
InChIInChI=1S/C8H11NO2S2/c1-3-12-8(13-4-2)6-5-9-11-7(6)10/h5H,3-4H2,1-2H3
InChIKeyCEIILZVEOQQCNE-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.25
Rot. Bonds4

About 4-[bis(ethylsulfanyl)methylidene]-1,2-oxazol-5-one

4-[bis(ethylsulfanyl)methylidene]-1,2-oxazol-5-one (PubChem CID 58226150) has the molecular formula C8H11NO2S2 and a molecular weight of 217.31 g/mol. Its IUPAC name is 4-[bis(ethylsulfanyl)methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[bis(ethylsulfanyl)methylidene]-1,2-oxazol-5-one
PubChem CID58226150
Molecular FormulaC8H11NO2S2
Molecular Weight217.31 g/mol
Exact Mass217.02
IUPAC Name4-[bis(ethylsulfanyl)methylidene]-1,2-oxazol-5-one
SMILESCCSC(SCC)=C1C=NOC1=O
InChIInChI=1S/C8H11NO2S2/c1-3-12-8(13-4-2)6-5-9-11-7(6)10/h5H,3-4H2,1-2H3
InChIKeyCEIILZVEOQQCNE-UHFFFAOYSA-N
XLogP2.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(ethylsulfanyl)methylidene]-1,2-oxazol-5-one?
The IUPAC name of 4-[bis(ethylsulfanyl)methylidene]-1,2-oxazol-5-one (CID 58226150) is 4-[bis(ethylsulfanyl)methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for 4-[bis(ethylsulfanyl)methylidene]-1,2-oxazol-5-one?
The canonical SMILES for 4-[bis(ethylsulfanyl)methylidene]-1,2-oxazol-5-one is CCSC(SCC)=C1C=NOC1=O.
What is the InChIKey of 4-[bis(ethylsulfanyl)methylidene]-1,2-oxazol-5-one?
The InChIKey is CEIILZVEOQQCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S2/c1-3-12-8(13-4-2)6-5-9-11-7(6)10/h5H,3-4H2,1-2H3.
What are the key properties of 4-[bis(ethylsulfanyl)methylidene]-1,2-oxazol-5-one?
4-[bis(ethylsulfanyl)methylidene]-1,2-oxazol-5-one has a molecular weight of 217.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(ethylsulfanyl)methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 58226150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).