5-bromo-3,3-dimethyl-1-(trifluoromethylsulfanyl)hexane

C9H16BrF3S — CID 116627321

IUPAC5-bromo-3,3-dimethyl-1-(trifluoromethylsulfanyl)hexane
SMILESCC(Br)CC(C)(C)CCSC(F)(F)F
InChIInChI=1S/C9H16BrF3S/c1-7(10)6-8(2,3)4-5-14-9(11,12)13/h7H,4-6H2,1-3H3
InChIKeyHQXMLWVRYWGGLF-UHFFFAOYSA-N
MW293.19 g/mol
LogP4.83
Rot. Bonds5

About 5-bromo-3,3-dimethyl-1-(trifluoromethylsulfanyl)hexane

5-bromo-3,3-dimethyl-1-(trifluoromethylsulfanyl)hexane (PubChem CID 116627321) has the molecular formula C9H16BrF3S and a molecular weight of 293.19 g/mol. Its IUPAC name is 5-bromo-3,3-dimethyl-1-(trifluoromethylsulfanyl)hexane.

Molecular Properties

Compound Name5-bromo-3,3-dimethyl-1-(trifluoromethylsulfanyl)hexane
PubChem CID116627321
Molecular FormulaC9H16BrF3S
Molecular Weight293.19 g/mol
Exact Mass292.01
IUPAC Name5-bromo-3,3-dimethyl-1-(trifluoromethylsulfanyl)hexane
SMILESCC(Br)CC(C)(C)CCSC(F)(F)F
InChIInChI=1S/C9H16BrF3S/c1-7(10)6-8(2,3)4-5-14-9(11,12)13/h7H,4-6H2,1-3H3
InChIKeyHQXMLWVRYWGGLF-UHFFFAOYSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-bromo-3,3-dimethyl-1-(trifluoromethylsulfanyl)hexane?
The IUPAC name of 5-bromo-3,3-dimethyl-1-(trifluoromethylsulfanyl)hexane (CID 116627321) is 5-bromo-3,3-dimethyl-1-(trifluoromethylsulfanyl)hexane.
What is the SMILES notation for 5-bromo-3,3-dimethyl-1-(trifluoromethylsulfanyl)hexane?
The canonical SMILES for 5-bromo-3,3-dimethyl-1-(trifluoromethylsulfanyl)hexane is CC(Br)CC(C)(C)CCSC(F)(F)F.
What is the InChIKey of 5-bromo-3,3-dimethyl-1-(trifluoromethylsulfanyl)hexane?
The InChIKey is HQXMLWVRYWGGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrF3S/c1-7(10)6-8(2,3)4-5-14-9(11,12)13/h7H,4-6H2,1-3H3.
What are the key properties of 5-bromo-3,3-dimethyl-1-(trifluoromethylsulfanyl)hexane?
5-bromo-3,3-dimethyl-1-(trifluoromethylsulfanyl)hexane has a molecular weight of 293.19 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,3-dimethyl-1-(trifluoromethylsulfanyl)hexane is sourced from PubChem (CID 116627321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).