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

C11H9NO2S — CID 14089747

IUPAC(E)-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-2-en-1-one
SMILESC/C=C/C(=O)n1c(=S)oc2ccccc21
InChIInChI=1S/C11H9NO2S/c1-2-5-10(13)12-8-6-3-4-7-9(8)14-11(12)15/h2-7H,1H3/b5-2+
InChIKeyHNBIOFIXWCZBKF-GORDUTHDSA-N
MW219.27 g/mol
LogP3.18
Rot. Bonds1

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

(E)-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-2-en-1-one (PubChem CID 14089747) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is (E)-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-2-en-1-one
PubChem CID14089747
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name(E)-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-2-en-1-one
SMILESC/C=C/C(=O)n1c(=S)oc2ccccc21
InChIInChI=1S/C11H9NO2S/c1-2-5-10(13)12-8-6-3-4-7-9(8)14-11(12)15/h2-7H,1H3/b5-2+
InChIKeyHNBIOFIXWCZBKF-GORDUTHDSA-N
XLogP3.18
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 53.18
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-2-en-1-one (CID 14089747) is (E)-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-2-en-1-one is C/C=C/C(=O)n1c(=S)oc2ccccc21.
What is the InChIKey of (E)-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-2-en-1-one?
The InChIKey is HNBIOFIXWCZBKF-GORDUTHDSA-N. The full InChI is InChI=1S/C11H9NO2S/c1-2-5-10(13)12-8-6-3-4-7-9(8)14-11(12)15/h2-7H,1H3/b5-2+.
What are the key properties of (E)-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-2-en-1-one?
(E)-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-2-en-1-one has a molecular weight of 219.27 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-2-en-1-one is sourced from PubChem (CID 14089747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).