(E)-4-fluoro-1-thiomorpholin-4-ylbut-2-en-1-one

C8H12FNOS — CID 154873845

IUPAC(E)-4-fluoro-1-thiomorpholin-4-ylbut-2-en-1-one
SMILESO=C(/C=C/CF)N1CCSCC1
InChIInChI=1S/C8H12FNOS/c9-3-1-2-8(11)10-4-6-12-7-5-10/h1-2H,3-7H2/b2-1+
InChIKeyZCCQNWXDSSCVBU-OWOJBTEDSA-N
MW189.25 g/mol
LogP1.09
Rot. Bonds2

About (E)-4-fluoro-1-thiomorpholin-4-ylbut-2-en-1-one

(E)-4-fluoro-1-thiomorpholin-4-ylbut-2-en-1-one (PubChem CID 154873845) has the molecular formula C8H12FNOS and a molecular weight of 189.25 g/mol. Its IUPAC name is (E)-4-fluoro-1-thiomorpholin-4-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-4-fluoro-1-thiomorpholin-4-ylbut-2-en-1-one
PubChem CID154873845
Molecular FormulaC8H12FNOS
Molecular Weight189.25 g/mol
Exact Mass189.06
IUPAC Name(E)-4-fluoro-1-thiomorpholin-4-ylbut-2-en-1-one
SMILESO=C(/C=C/CF)N1CCSCC1
InChIInChI=1S/C8H12FNOS/c9-3-1-2-8(11)10-4-6-12-7-5-10/h1-2H,3-7H2/b2-1+
InChIKeyZCCQNWXDSSCVBU-OWOJBTEDSA-N
XLogP1.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-fluoro-1-thiomorpholin-4-ylbut-2-en-1-one?
The IUPAC name of (E)-4-fluoro-1-thiomorpholin-4-ylbut-2-en-1-one (CID 154873845) is (E)-4-fluoro-1-thiomorpholin-4-ylbut-2-en-1-one.
What is the SMILES notation for (E)-4-fluoro-1-thiomorpholin-4-ylbut-2-en-1-one?
The canonical SMILES for (E)-4-fluoro-1-thiomorpholin-4-ylbut-2-en-1-one is O=C(/C=C/CF)N1CCSCC1.
What is the InChIKey of (E)-4-fluoro-1-thiomorpholin-4-ylbut-2-en-1-one?
The InChIKey is ZCCQNWXDSSCVBU-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H12FNOS/c9-3-1-2-8(11)10-4-6-12-7-5-10/h1-2H,3-7H2/b2-1+.
What are the key properties of (E)-4-fluoro-1-thiomorpholin-4-ylbut-2-en-1-one?
(E)-4-fluoro-1-thiomorpholin-4-ylbut-2-en-1-one has a molecular weight of 189.25 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-fluoro-1-thiomorpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 154873845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).