(4R)-2-[(E)-4-bromobut-2-enyl]sulfanyl-4-phenyl-4,5-dihydro-1,3-oxazole

C13H14BrNOS — CID 11426941

IUPAC(4R)-2-[(E)-4-bromobut-2-enyl]sulfanyl-4-phenyl-4,5-dihydro-1,3-oxazole
SMILESBrC/C=C/CSC1=N[C@H](c2ccccc2)CO1
InChIInChI=1S/C13H14BrNOS/c14-8-4-5-9-17-13-15-12(10-16-13)11-6-2-1-3-7-11/h1-7,12H,8-10H2/b5-4+/t12-/m0/s1
InChIKeyRLHLEXXXLAZRBZ-ITKZLYELSA-N
MW312.23 g/mol
LogP3.80
Rot. Bonds4

About (4R)-2-[(E)-4-bromobut-2-enyl]sulfanyl-4-phenyl-4,5-dihydro-1,3-oxazole

(4R)-2-[(E)-4-bromobut-2-enyl]sulfanyl-4-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 11426941) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is (4R)-2-[(E)-4-bromobut-2-enyl]sulfanyl-4-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R)-2-[(E)-4-bromobut-2-enyl]sulfanyl-4-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID11426941
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name(4R)-2-[(E)-4-bromobut-2-enyl]sulfanyl-4-phenyl-4,5-dihydro-1,3-oxazole
SMILESBrC/C=C/CSC1=N[C@H](c2ccccc2)CO1
InChIInChI=1S/C13H14BrNOS/c14-8-4-5-9-17-13-15-12(10-16-13)11-6-2-1-3-7-11/h1-7,12H,8-10H2/b5-4+/t12-/m0/s1
InChIKeyRLHLEXXXLAZRBZ-ITKZLYELSA-N
XLogP3.80
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-2-[(E)-4-bromobut-2-enyl]sulfanyl-4-phenyl-4,5-dihydro-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(E)-4-bromobut-2-enyl]sulfanyl-4-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R)-2-[(E)-4-bromobut-2-enyl]sulfanyl-4-phenyl-4,5-dihydro-1,3-oxazole (CID 11426941) is (4R)-2-[(E)-4-bromobut-2-enyl]sulfanyl-4-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R)-2-[(E)-4-bromobut-2-enyl]sulfanyl-4-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R)-2-[(E)-4-bromobut-2-enyl]sulfanyl-4-phenyl-4,5-dihydro-1,3-oxazole is BrC/C=C/CSC1=N[C@H](c2ccccc2)CO1.
What is the InChIKey of (4R)-2-[(E)-4-bromobut-2-enyl]sulfanyl-4-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is RLHLEXXXLAZRBZ-ITKZLYELSA-N. The full InChI is InChI=1S/C13H14BrNOS/c14-8-4-5-9-17-13-15-12(10-16-13)11-6-2-1-3-7-11/h1-7,12H,8-10H2/b5-4+/t12-/m0/s1.
What are the key properties of (4R)-2-[(E)-4-bromobut-2-enyl]sulfanyl-4-phenyl-4,5-dihydro-1,3-oxazole?
(4R)-2-[(E)-4-bromobut-2-enyl]sulfanyl-4-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 312.23 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(E)-4-bromobut-2-enyl]sulfanyl-4-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 11426941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).