1,1,1-trifluoro-4-(1,3-thiazolidin-2-yl)but-3-en-2-one

C7H8F3NOS — CID 70419230

IUPAC1,1,1-trifluoro-4-(1,3-thiazolidin-2-yl)but-3-en-2-one
SMILESO=C(C=CC1NCCS1)C(F)(F)F
InChIInChI=1S/C7H8F3NOS/c8-7(9,10)5(12)1-2-6-11-3-4-13-6/h1-2,6,11H,3-4H2
InChIKeyGZNGGGIARPWKQO-UHFFFAOYSA-N
MW211.21 g/mol
LogP1.34
Rot. Bonds2

About 1,1,1-trifluoro-4-(1,3-thiazolidin-2-yl)but-3-en-2-one

1,1,1-trifluoro-4-(1,3-thiazolidin-2-yl)but-3-en-2-one (PubChem CID 70419230) has the molecular formula C7H8F3NOS and a molecular weight of 211.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(1,3-thiazolidin-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(1,3-thiazolidin-2-yl)but-3-en-2-one
PubChem CID70419230
Molecular FormulaC7H8F3NOS
Molecular Weight211.21 g/mol
Exact Mass211.03
IUPAC Name1,1,1-trifluoro-4-(1,3-thiazolidin-2-yl)but-3-en-2-one
SMILESO=C(C=CC1NCCS1)C(F)(F)F
InChIInChI=1S/C7H8F3NOS/c8-7(9,10)5(12)1-2-6-11-3-4-13-6/h1-2,6,11H,3-4H2
InChIKeyGZNGGGIARPWKQO-UHFFFAOYSA-N
XLogP1.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,1,1-trifluoro-4-(1,3-thiazolidin-2-yl)but-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-(1,3-thiazolidin-2-yl)but-3-en-2-one (CID 70419230) is 1,1,1-trifluoro-4-(1,3-thiazolidin-2-yl)but-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-(1,3-thiazolidin-2-yl)but-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-(1,3-thiazolidin-2-yl)but-3-en-2-one is O=C(C=CC1NCCS1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(1,3-thiazolidin-2-yl)but-3-en-2-one?
The InChIKey is GZNGGGIARPWKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NOS/c8-7(9,10)5(12)1-2-6-11-3-4-13-6/h1-2,6,11H,3-4H2.
What are the key properties of 1,1,1-trifluoro-4-(1,3-thiazolidin-2-yl)but-3-en-2-one?
1,1,1-trifluoro-4-(1,3-thiazolidin-2-yl)but-3-en-2-one has a molecular weight of 211.21 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(1,3-thiazolidin-2-yl)but-3-en-2-one is sourced from PubChem (CID 70419230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).