(E)-1,1,1-trifluoro-4-sulfanylbut-3-en-2-one

C4H3F3OS — CID 88602335

IUPAC(E)-1,1,1-trifluoro-4-sulfanylbut-3-en-2-one
SMILESO=C(/C=C/S)C(F)(F)F
InChIInChI=1S/C4H3F3OS/c5-4(6,7)3(8)1-2-9/h1-2,9H/b2-1+
InChIKeyCTJODFXAZZMLSE-OWOJBTEDSA-N
MW156.13 g/mol
LogP1.56
Rot. Bonds1

About (E)-1,1,1-trifluoro-4-sulfanylbut-3-en-2-one

(E)-1,1,1-trifluoro-4-sulfanylbut-3-en-2-one (PubChem CID 88602335) has the molecular formula C4H3F3OS and a molecular weight of 156.13 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-sulfanylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-sulfanylbut-3-en-2-one
PubChem CID88602335
Molecular FormulaC4H3F3OS
Molecular Weight156.13 g/mol
Exact Mass155.99
IUPAC Name(E)-1,1,1-trifluoro-4-sulfanylbut-3-en-2-one
SMILESO=C(/C=C/S)C(F)(F)F
InChIInChI=1S/C4H3F3OS/c5-4(6,7)3(8)1-2-9/h1-2,9H/b2-1+
InChIKeyCTJODFXAZZMLSE-OWOJBTEDSA-N
XLogP1.56
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.13
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 28764950
(E)-1,1,1-trifluoro-4-methylsulfonylbut-3-en-2-one
CID 11424213
1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one
CID 86181399
2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid
CID 2333354
(Z)-1,1,1-trifluoro-5-sulfanylpent-4-en-2-one
CID 155400858
4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 159823844
2-[carboxymethyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid
CID 2389939
3-sulfanylprop-2-enoic acid
CID 71358225
(Z)-4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1,1,1-trifluorobut-3-en-2-one
CID 5471823
1,1,1-trifluoronon-3-en-2-one
CID 91436978
tris((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);praseodymium
CID 6174066
tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+)
CID 159734107

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-sulfanylbut-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-sulfanylbut-3-en-2-one (CID 88602335) is (E)-1,1,1-trifluoro-4-sulfanylbut-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-sulfanylbut-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-sulfanylbut-3-en-2-one is O=C(/C=C/S)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-4-sulfanylbut-3-en-2-one?
The InChIKey is CTJODFXAZZMLSE-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H3F3OS/c5-4(6,7)3(8)1-2-9/h1-2,9H/b2-1+.
What are the key properties of (E)-1,1,1-trifluoro-4-sulfanylbut-3-en-2-one?
(E)-1,1,1-trifluoro-4-sulfanylbut-3-en-2-one has a molecular weight of 156.13 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-sulfanylbut-3-en-2-one is sourced from PubChem (CID 88602335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).