but-3-enyl-oxo-phenyl-prop-2-enylimino-λ6-sulfane

C13H17NOS — CID 102351815

IUPACbut-3-enyl-oxo-phenyl-prop-2-enylimino-λ6-sulfane
SMILESC=CCCS(=O)(=NCC=C)c1ccccc1
InChIInChI=1S/C13H17NOS/c1-3-5-12-16(15,14-11-4-2)13-9-7-6-8-10-13/h3-4,6-10H,1-2,5,11-12H2
InChIKeyZOXUHDAZWPGUJO-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.28
Rot. Bonds6

About but-3-enyl-oxo-phenyl-prop-2-enylimino-λ6-sulfane

but-3-enyl-oxo-phenyl-prop-2-enylimino-λ6-sulfane (PubChem CID 102351815) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is but-3-enyl-oxo-phenyl-prop-2-enylimino-λ6-sulfane.

Molecular Properties

Compound Namebut-3-enyl-oxo-phenyl-prop-2-enylimino-λ6-sulfane
PubChem CID102351815
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Namebut-3-enyl-oxo-phenyl-prop-2-enylimino-λ6-sulfane
SMILESC=CCCS(=O)(=NCC=C)c1ccccc1
InChIInChI=1S/C13H17NOS/c1-3-5-12-16(15,14-11-4-2)13-9-7-6-8-10-13/h3-4,6-10H,1-2,5,11-12H2
InChIKeyZOXUHDAZWPGUJO-UHFFFAOYSA-N
XLogP3.28
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl-oxo-phenyl-prop-2-enylimino-λ6-sulfane?
The IUPAC name of but-3-enyl-oxo-phenyl-prop-2-enylimino-λ6-sulfane (CID 102351815) is but-3-enyl-oxo-phenyl-prop-2-enylimino-λ6-sulfane.
What is the SMILES notation for but-3-enyl-oxo-phenyl-prop-2-enylimino-λ6-sulfane?
The canonical SMILES for but-3-enyl-oxo-phenyl-prop-2-enylimino-λ6-sulfane is C=CCCS(=O)(=NCC=C)c1ccccc1.
What is the InChIKey of but-3-enyl-oxo-phenyl-prop-2-enylimino-λ6-sulfane?
The InChIKey is ZOXUHDAZWPGUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-3-5-12-16(15,14-11-4-2)13-9-7-6-8-10-13/h3-4,6-10H,1-2,5,11-12H2.
What are the key properties of but-3-enyl-oxo-phenyl-prop-2-enylimino-λ6-sulfane?
but-3-enyl-oxo-phenyl-prop-2-enylimino-λ6-sulfane has a molecular weight of 235.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl-oxo-phenyl-prop-2-enylimino-λ6-sulfane is sourced from PubChem (CID 102351815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).