2,5,5-trifluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazole

C12H8F3NS2 — CID 11087417

IUPAC2,5,5-trifluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazole
SMILESC#CCSC1(F)N=C(c2ccccc2)C(F)(F)S1
InChIInChI=1S/C12H8F3NS2/c1-2-8-17-12(15)16-10(11(13,14)18-12)9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKeyFOJPQHWQYAXTBI-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.76
Rot. Bonds3

About 2,5,5-trifluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazole

2,5,5-trifluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazole (PubChem CID 11087417) has the molecular formula C12H8F3NS2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 2,5,5-trifluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazole.

Molecular Properties

Compound Name2,5,5-trifluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazole
PubChem CID11087417
Molecular FormulaC12H8F3NS2
Molecular Weight287.33 g/mol
Exact Mass287.01
IUPAC Name2,5,5-trifluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazole
SMILESC#CCSC1(F)N=C(c2ccccc2)C(F)(F)S1
InChIInChI=1S/C12H8F3NS2/c1-2-8-17-12(15)16-10(11(13,14)18-12)9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKeyFOJPQHWQYAXTBI-UHFFFAOYSA-N
XLogP3.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trifluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazole?
The IUPAC name of 2,5,5-trifluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazole (CID 11087417) is 2,5,5-trifluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazole.
What is the SMILES notation for 2,5,5-trifluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazole?
The canonical SMILES for 2,5,5-trifluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazole is C#CCSC1(F)N=C(c2ccccc2)C(F)(F)S1.
What is the InChIKey of 2,5,5-trifluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazole?
The InChIKey is FOJPQHWQYAXTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NS2/c1-2-8-17-12(15)16-10(11(13,14)18-12)9-6-4-3-5-7-9/h1,3-7H,8H2.
What are the key properties of 2,5,5-trifluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazole?
2,5,5-trifluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazole has a molecular weight of 287.33 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trifluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazole is sourced from PubChem (CID 11087417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).