2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-oxazole

C6H5BrF3NOS — CID 106920968

IUPAC2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-oxazole
SMILESFC(F)(F)C(Br)CSc1ncco1
InChIInChI=1S/C6H5BrF3NOS/c7-4(6(8,9)10)3-13-5-11-1-2-12-5/h1-2,4H,3H2
InChIKeyOWKCSJHWLIKLBD-UHFFFAOYSA-N
MW276.08 g/mol
LogP3.09
Rot. Bonds3

About 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-oxazole

2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-oxazole (PubChem CID 106920968) has the molecular formula C6H5BrF3NOS and a molecular weight of 276.08 g/mol. Its IUPAC name is 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-oxazole.

Molecular Properties

Compound Name2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-oxazole
PubChem CID106920968
Molecular FormulaC6H5BrF3NOS
Molecular Weight276.08 g/mol
Exact Mass274.92
IUPAC Name2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-oxazole
SMILESFC(F)(F)C(Br)CSc1ncco1
InChIInChI=1S/C6H5BrF3NOS/c7-4(6(8,9)10)3-13-5-11-1-2-12-5/h1-2,4H,3H2
InChIKeyOWKCSJHWLIKLBD-UHFFFAOYSA-N
XLogP3.09
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Butylsulfanyl-1,3-oxazole
CID 11171120
2-(3,4,4-Trifluoro-3-butenylthio)oxazole
CID 12993958
2-(3,4,4-Trifluoro-3-butenylsulfinyl)oxazole
CID 12993959
2-(3,4,4-Trifluorobut-3-enylsulfonyl)-1,3-oxazole
CID 12993960
2-(4,4-Difluorobut-3-enylsulfanyl)-1,3-oxazole
CID 21850358
2-(4,4,4-Trifluorobut-1-enylsulfanyl)-1,3-oxazole
CID 66953876
2-Butylsulfanyl-5-deuterio-1,3-oxazole
CID 134857604
2-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)acetic acid
CID 106920780
3,3,3-Trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanoic acid
CID 106920781
4,4,4-Trifluoro-3-(1,3-oxazol-2-ylsulfanyl)butan-2-amine
CID 106921772
3,3,3-Trifluoro-2-(1,3-oxazol-2-ylsulfanyl)propan-1-amine
CID 106921809
3,3,3-Trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanenitrile
CID 106922479

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-oxazole?
The IUPAC name of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-oxazole (CID 106920968) is 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-oxazole.
What is the SMILES notation for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-oxazole?
The canonical SMILES for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-oxazole is FC(F)(F)C(Br)CSc1ncco1.
What is the InChIKey of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-oxazole?
The InChIKey is OWKCSJHWLIKLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrF3NOS/c7-4(6(8,9)10)3-13-5-11-1-2-12-5/h1-2,4H,3H2.
What are the key properties of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-oxazole?
2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-oxazole has a molecular weight of 276.08 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-oxazole is sourced from PubChem (CID 106920968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).