(3Z)-4,4,4-trifluoro-3-hydroxyimino-1-thiophen-2-ylbutan-1-one

C8H6F3NO2S — CID 6381316

IUPAC(3Z)-4,4,4-trifluoro-3-hydroxyimino-1-thiophen-2-ylbutan-1-one
SMILESO=C(C/C(=N/O)C(F)(F)F)c1cccs1
InChIInChI=1S/C8H6F3NO2S/c9-8(10,11)7(12-14)4-5(13)6-2-1-3-15-6/h1-3,14H,4H2/b12-7-
InChIKeyJNZBZAKYNOOCRU-GHXNOFRVSA-N
MW237.20 g/mol
LogP2.71
Rot. Bonds3

About (3Z)-4,4,4-trifluoro-3-hydroxyimino-1-thiophen-2-ylbutan-1-one

(3Z)-4,4,4-trifluoro-3-hydroxyimino-1-thiophen-2-ylbutan-1-one (PubChem CID 6381316) has the molecular formula C8H6F3NO2S and a molecular weight of 237.20 g/mol. Its IUPAC name is (3Z)-4,4,4-trifluoro-3-hydroxyimino-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name(3Z)-4,4,4-trifluoro-3-hydroxyimino-1-thiophen-2-ylbutan-1-one
PubChem CID6381316
Molecular FormulaC8H6F3NO2S
Molecular Weight237.20 g/mol
Exact Mass237.01
IUPAC Name(3Z)-4,4,4-trifluoro-3-hydroxyimino-1-thiophen-2-ylbutan-1-one
SMILESO=C(C/C(=N/O)C(F)(F)F)c1cccs1
InChIInChI=1S/C8H6F3NO2S/c9-8(10,11)7(12-14)4-5(13)6-2-1-3-15-6/h1-3,14H,4H2/b12-7-
InChIKeyJNZBZAKYNOOCRU-GHXNOFRVSA-N
XLogP2.71
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4,4,4-trifluoro-3-hydroxyimino-1-thiophen-2-ylbutan-1-one?
The IUPAC name of (3Z)-4,4,4-trifluoro-3-hydroxyimino-1-thiophen-2-ylbutan-1-one (CID 6381316) is (3Z)-4,4,4-trifluoro-3-hydroxyimino-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for (3Z)-4,4,4-trifluoro-3-hydroxyimino-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for (3Z)-4,4,4-trifluoro-3-hydroxyimino-1-thiophen-2-ylbutan-1-one is O=C(C/C(=N/O)C(F)(F)F)c1cccs1.
What is the InChIKey of (3Z)-4,4,4-trifluoro-3-hydroxyimino-1-thiophen-2-ylbutan-1-one?
The InChIKey is JNZBZAKYNOOCRU-GHXNOFRVSA-N. The full InChI is InChI=1S/C8H6F3NO2S/c9-8(10,11)7(12-14)4-5(13)6-2-1-3-15-6/h1-3,14H,4H2/b12-7-.
What are the key properties of (3Z)-4,4,4-trifluoro-3-hydroxyimino-1-thiophen-2-ylbutan-1-one?
(3Z)-4,4,4-trifluoro-3-hydroxyimino-1-thiophen-2-ylbutan-1-one has a molecular weight of 237.20 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4,4,4-trifluoro-3-hydroxyimino-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 6381316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).