4-(2-bromo-3,3,3-trifluoropropyl)sulfanyloxane

C8H12BrF3OS — CID 64757923

IUPAC4-(2-bromo-3,3,3-trifluoropropyl)sulfanyloxane
SMILESFC(F)(F)C(Br)CSC1CCOCC1
InChIInChI=1S/C8H12BrF3OS/c9-7(8(10,11)12)5-14-6-1-3-13-4-2-6/h6-7H,1-5H2
InChIKeySLUBNIFDFWNRGN-UHFFFAOYSA-N
MW293.15 g/mol
LogP3.22
Rot. Bonds3

About 4-(2-bromo-3,3,3-trifluoropropyl)sulfanyloxane

4-(2-bromo-3,3,3-trifluoropropyl)sulfanyloxane (PubChem CID 64757923) has the molecular formula C8H12BrF3OS and a molecular weight of 293.15 g/mol. Its IUPAC name is 4-(2-bromo-3,3,3-trifluoropropyl)sulfanyloxane.

Molecular Properties

Compound Name4-(2-bromo-3,3,3-trifluoropropyl)sulfanyloxane
PubChem CID64757923
Molecular FormulaC8H12BrF3OS
Molecular Weight293.15 g/mol
Exact Mass291.97
IUPAC Name4-(2-bromo-3,3,3-trifluoropropyl)sulfanyloxane
SMILESFC(F)(F)C(Br)CSC1CCOCC1
InChIInChI=1S/C8H12BrF3OS/c9-7(8(10,11)12)5-14-6-1-3-13-4-2-6/h6-7H,1-5H2
InChIKeySLUBNIFDFWNRGN-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(2-bromo-3,3,3-trifluoropropyl)sulfanyloxane?
The IUPAC name of 4-(2-bromo-3,3,3-trifluoropropyl)sulfanyloxane (CID 64757923) is 4-(2-bromo-3,3,3-trifluoropropyl)sulfanyloxane.
What is the SMILES notation for 4-(2-bromo-3,3,3-trifluoropropyl)sulfanyloxane?
The canonical SMILES for 4-(2-bromo-3,3,3-trifluoropropyl)sulfanyloxane is FC(F)(F)C(Br)CSC1CCOCC1.
What is the InChIKey of 4-(2-bromo-3,3,3-trifluoropropyl)sulfanyloxane?
The InChIKey is SLUBNIFDFWNRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrF3OS/c9-7(8(10,11)12)5-14-6-1-3-13-4-2-6/h6-7H,1-5H2.
What are the key properties of 4-(2-bromo-3,3,3-trifluoropropyl)sulfanyloxane?
4-(2-bromo-3,3,3-trifluoropropyl)sulfanyloxane has a molecular weight of 293.15 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3,3,3-trifluoropropyl)sulfanyloxane is sourced from PubChem (CID 64757923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).