2-but-3-en-2-yl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazole

C8H10F3NS — CID 153231966

IUPAC2-but-3-en-2-yl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazole
SMILESC=CC(C)C1=NCC(C(F)(F)F)S1
InChIInChI=1S/C8H10F3NS/c1-3-5(2)7-12-4-6(13-7)8(9,10)11/h3,5-6H,1,4H2,2H3
InChIKeyWPSXOENDVXZWRD-UHFFFAOYSA-N
MW209.24 g/mol
LogP2.88
Rot. Bonds2

About 2-but-3-en-2-yl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazole

2-but-3-en-2-yl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazole (PubChem CID 153231966) has the molecular formula C8H10F3NS and a molecular weight of 209.24 g/mol. Its IUPAC name is 2-but-3-en-2-yl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-but-3-en-2-yl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazole
PubChem CID153231966
Molecular FormulaC8H10F3NS
Molecular Weight209.24 g/mol
Exact Mass209.05
IUPAC Name2-but-3-en-2-yl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazole
SMILESC=CC(C)C1=NCC(C(F)(F)F)S1
InChIInChI=1S/C8H10F3NS/c1-3-5(2)7-12-4-6(13-7)8(9,10)11/h3,5-6H,1,4H2,2H3
InChIKeyWPSXOENDVXZWRD-UHFFFAOYSA-N
XLogP2.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-yl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-but-3-en-2-yl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazole (CID 153231966) is 2-but-3-en-2-yl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-but-3-en-2-yl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-but-3-en-2-yl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazole is C=CC(C)C1=NCC(C(F)(F)F)S1.
What is the InChIKey of 2-but-3-en-2-yl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazole?
The InChIKey is WPSXOENDVXZWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NS/c1-3-5(2)7-12-4-6(13-7)8(9,10)11/h3,5-6H,1,4H2,2H3.
What are the key properties of 2-but-3-en-2-yl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazole?
2-but-3-en-2-yl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazole has a molecular weight of 209.24 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-yl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 153231966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).