2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole

C7H8F3NS2 — CID 164854410

IUPAC2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole
SMILESFC(F)C(F)CCSc1nccs1
InChIInChI=1S/C7H8F3NS2/c8-5(6(9)10)1-3-12-7-11-2-4-13-7/h2,4-6H,1,3H2
InChIKeyWNHXITRXSDAANV-UHFFFAOYSA-N
MW227.28 g/mol
LogP3.23
Rot. Bonds5

About 2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole

2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole (PubChem CID 164854410) has the molecular formula C7H8F3NS2 and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole
PubChem CID164854410
Molecular FormulaC7H8F3NS2
Molecular Weight227.28 g/mol
Exact Mass227.01
IUPAC Name2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole
SMILESFC(F)C(F)CCSc1nccs1
InChIInChI=1S/C7H8F3NS2/c8-5(6(9)10)1-3-12-7-11-2-4-13-7/h2,4-6H,1,3H2
InChIKeyWNHXITRXSDAANV-UHFFFAOYSA-N
XLogP3.23
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole?
The IUPAC name of 2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole (CID 164854410) is 2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole.
What is the SMILES notation for 2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole?
The canonical SMILES for 2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole is FC(F)C(F)CCSc1nccs1.
What is the InChIKey of 2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole?
The InChIKey is WNHXITRXSDAANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NS2/c8-5(6(9)10)1-3-12-7-11-2-4-13-7/h2,4-6H,1,3H2.
What are the key properties of 2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole?
2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole has a molecular weight of 227.28 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole is sourced from PubChem (CID 164854410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).