2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methyl-1,3,4-oxadiazole

C6H6BrF3N2OS — CID 64757134

IUPAC2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(SCC(Br)C(F)(F)F)o1
InChIInChI=1S/C6H6BrF3N2OS/c1-3-11-12-5(13-3)14-2-4(7)6(8,9)10/h4H,2H2,1H3
InChIKeyQOORRSXJJDXVCR-UHFFFAOYSA-N
MW291.09 g/mol
LogP2.80
Rot. Bonds3

About 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methyl-1,3,4-oxadiazole

2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methyl-1,3,4-oxadiazole (PubChem CID 64757134) has the molecular formula C6H6BrF3N2OS and a molecular weight of 291.09 g/mol. Its IUPAC name is 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methyl-1,3,4-oxadiazole
PubChem CID64757134
Molecular FormulaC6H6BrF3N2OS
Molecular Weight291.09 g/mol
Exact Mass289.93
IUPAC Name2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(SCC(Br)C(F)(F)F)o1
InChIInChI=1S/C6H6BrF3N2OS/c1-3-11-12-5(13-3)14-2-4(7)6(8,9)10/h4H,2H2,1H3
InChIKeyQOORRSXJJDXVCR-UHFFFAOYSA-N
XLogP2.80
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methyl-1,3,4-oxadiazole (CID 64757134) is 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methyl-1,3,4-oxadiazole is Cc1nnc(SCC(Br)C(F)(F)F)o1.
What is the InChIKey of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methyl-1,3,4-oxadiazole?
The InChIKey is QOORRSXJJDXVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF3N2OS/c1-3-11-12-5(13-3)14-2-4(7)6(8,9)10/h4H,2H2,1H3.
What are the key properties of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methyl-1,3,4-oxadiazole?
2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methyl-1,3,4-oxadiazole has a molecular weight of 291.09 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 64757134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).