3-(bromomethyl)-3-methyl-1-(trifluoromethylsulfanyl)hexane

C9H16BrF3S — CID 116627957

IUPAC3-(bromomethyl)-3-methyl-1-(trifluoromethylsulfanyl)hexane
SMILESCCCC(C)(CBr)CCSC(F)(F)F
InChIInChI=1S/C9H16BrF3S/c1-3-4-8(2,7-10)5-6-14-9(11,12)13/h3-7H2,1-2H3
InChIKeySVRBINMTPGQIOV-UHFFFAOYSA-N
MW293.19 g/mol
LogP4.83
Rot. Bonds6

About 3-(bromomethyl)-3-methyl-1-(trifluoromethylsulfanyl)hexane

3-(bromomethyl)-3-methyl-1-(trifluoromethylsulfanyl)hexane (PubChem CID 116627957) has the molecular formula C9H16BrF3S and a molecular weight of 293.19 g/mol. Its IUPAC name is 3-(bromomethyl)-3-methyl-1-(trifluoromethylsulfanyl)hexane.

Molecular Properties

Compound Name3-(bromomethyl)-3-methyl-1-(trifluoromethylsulfanyl)hexane
PubChem CID116627957
Molecular FormulaC9H16BrF3S
Molecular Weight293.19 g/mol
Exact Mass292.01
IUPAC Name3-(bromomethyl)-3-methyl-1-(trifluoromethylsulfanyl)hexane
SMILESCCCC(C)(CBr)CCSC(F)(F)F
InChIInChI=1S/C9H16BrF3S/c1-3-4-8(2,7-10)5-6-14-9(11,12)13/h3-7H2,1-2H3
InChIKeySVRBINMTPGQIOV-UHFFFAOYSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
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 3-(bromomethyl)-3-methyl-1-(trifluoromethylsulfanyl)hexane?
The IUPAC name of 3-(bromomethyl)-3-methyl-1-(trifluoromethylsulfanyl)hexane (CID 116627957) is 3-(bromomethyl)-3-methyl-1-(trifluoromethylsulfanyl)hexane.
What is the SMILES notation for 3-(bromomethyl)-3-methyl-1-(trifluoromethylsulfanyl)hexane?
The canonical SMILES for 3-(bromomethyl)-3-methyl-1-(trifluoromethylsulfanyl)hexane is CCCC(C)(CBr)CCSC(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-3-methyl-1-(trifluoromethylsulfanyl)hexane?
The InChIKey is SVRBINMTPGQIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrF3S/c1-3-4-8(2,7-10)5-6-14-9(11,12)13/h3-7H2,1-2H3.
What are the key properties of 3-(bromomethyl)-3-methyl-1-(trifluoromethylsulfanyl)hexane?
3-(bromomethyl)-3-methyl-1-(trifluoromethylsulfanyl)hexane has a molecular weight of 293.19 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-methyl-1-(trifluoromethylsulfanyl)hexane is sourced from PubChem (CID 116627957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).