4-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-3-en-2-one

C11H9NO2S — CID 3090544

IUPAC4-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-3-en-2-one
SMILESCC(=O)C=Cn1c(=S)oc2ccccc21
InChIInChI=1S/C11H9NO2S/c1-8(13)6-7-12-9-4-2-3-5-10(9)14-11(12)15/h2-7H,1H3
InChIKeyPOWBUUIZUJLPHW-UHFFFAOYSA-N
MW219.27 g/mol
LogP3.02
Rot. Bonds2

About 4-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-3-en-2-one

4-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-3-en-2-one (PubChem CID 3090544) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 4-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-3-en-2-one
PubChem CID3090544
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name4-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-3-en-2-one
SMILESCC(=O)C=Cn1c(=S)oc2ccccc21
InChIInChI=1S/C11H9NO2S/c1-8(13)6-7-12-9-4-2-3-5-10(9)14-11(12)15/h2-7H,1H3
InChIKeyPOWBUUIZUJLPHW-UHFFFAOYSA-N
XLogP3.02
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-3-en-2-one 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 4-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-3-en-2-one?
The IUPAC name of 4-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-3-en-2-one (CID 3090544) is 4-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-3-en-2-one.
What is the SMILES notation for 4-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-3-en-2-one?
The canonical SMILES for 4-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-3-en-2-one is CC(=O)C=Cn1c(=S)oc2ccccc21.
What is the InChIKey of 4-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-3-en-2-one?
The InChIKey is POWBUUIZUJLPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c1-8(13)6-7-12-9-4-2-3-5-10(9)14-11(12)15/h2-7H,1H3.
What are the key properties of 4-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-3-en-2-one?
4-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-3-en-2-one has a molecular weight of 219.27 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-3-en-2-one is sourced from PubChem (CID 3090544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).