3-phenyl-4-(propylsulfanylmethylidene)-1,2-oxazol-5-one

C13H13NO2S — CID 71391563

IUPAC3-phenyl-4-(propylsulfanylmethylidene)-1,2-oxazol-5-one
SMILESCCCSC=C1C(=O)ON=C1c1ccccc1
InChIInChI=1S/C13H13NO2S/c1-2-8-17-9-11-12(14-16-13(11)15)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyYSTDHIQBJQGXDT-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.97
Rot. Bonds4

About 3-phenyl-4-(propylsulfanylmethylidene)-1,2-oxazol-5-one

3-phenyl-4-(propylsulfanylmethylidene)-1,2-oxazol-5-one (PubChem CID 71391563) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-phenyl-4-(propylsulfanylmethylidene)-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-phenyl-4-(propylsulfanylmethylidene)-1,2-oxazol-5-one
PubChem CID71391563
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name3-phenyl-4-(propylsulfanylmethylidene)-1,2-oxazol-5-one
SMILESCCCSC=C1C(=O)ON=C1c1ccccc1
InChIInChI=1S/C13H13NO2S/c1-2-8-17-9-11-12(14-16-13(11)15)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyYSTDHIQBJQGXDT-UHFFFAOYSA-N
XLogP2.97
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-phenyl-4-(propylsulfanylmethylidene)-1,2-oxazol-5-one?
The IUPAC name of 3-phenyl-4-(propylsulfanylmethylidene)-1,2-oxazol-5-one (CID 71391563) is 3-phenyl-4-(propylsulfanylmethylidene)-1,2-oxazol-5-one.
What is the SMILES notation for 3-phenyl-4-(propylsulfanylmethylidene)-1,2-oxazol-5-one?
The canonical SMILES for 3-phenyl-4-(propylsulfanylmethylidene)-1,2-oxazol-5-one is CCCSC=C1C(=O)ON=C1c1ccccc1.
What is the InChIKey of 3-phenyl-4-(propylsulfanylmethylidene)-1,2-oxazol-5-one?
The InChIKey is YSTDHIQBJQGXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-2-8-17-9-11-12(14-16-13(11)15)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3.
What are the key properties of 3-phenyl-4-(propylsulfanylmethylidene)-1,2-oxazol-5-one?
3-phenyl-4-(propylsulfanylmethylidene)-1,2-oxazol-5-one has a molecular weight of 247.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-(propylsulfanylmethylidene)-1,2-oxazol-5-one is sourced from PubChem (CID 71391563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).