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

C8H14BrF3S — CID 116627967

IUPAC3-(bromomethyl)-1-(trifluoromethylsulfanyl)hexane
SMILESCCCC(CBr)CCSC(F)(F)F
InChIInChI=1S/C8H14BrF3S/c1-2-3-7(6-9)4-5-13-8(10,11)12/h7H,2-6H2,1H3
InChIKeyXIFJWTHAVBWSJN-UHFFFAOYSA-N
MW279.16 g/mol
LogP4.44
Rot. Bonds6

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

3-(bromomethyl)-1-(trifluoromethylsulfanyl)hexane (PubChem CID 116627967) has the molecular formula C8H14BrF3S and a molecular weight of 279.16 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(trifluoromethylsulfanyl)hexane.

Molecular Properties

Compound Name3-(bromomethyl)-1-(trifluoromethylsulfanyl)hexane
PubChem CID116627967
Molecular FormulaC8H14BrF3S
Molecular Weight279.16 g/mol
Exact Mass278.00
IUPAC Name3-(bromomethyl)-1-(trifluoromethylsulfanyl)hexane
SMILESCCCC(CBr)CCSC(F)(F)F
InChIInChI=1S/C8H14BrF3S/c1-2-3-7(6-9)4-5-13-8(10,11)12/h7H,2-6H2,1H3
InChIKeyXIFJWTHAVBWSJN-UHFFFAOYSA-N
XLogP4.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-1-(trifluoromethylsulfanyl)pentane
CID 116627937
4-(bromomethyl)octane
CID 24880888
azane;4-(bromomethyl)octane
CID 88699989
4-methyl-6-(trifluoromethylsulfanyl)hexan-3-ol
CID 116617352
1-(trifluoromethylsulfanyl)pentan-3-amine
CID 116627767
4-(bromomethyl)tridecane
CID 66049847
N-methyl-1-(trifluoromethylsulfanyl)heptan-4-amine
CID 116616635
1,2-bis(trifluoromethylsulfanyl)ethane
CID 154097976
N-(2-bromoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
CID 116618150
4-chloro-3-methyl-1-(trifluoromethylsulfanyl)pentane
CID 116617366
4-methyl-N-propyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine
CID 116616699
1-bromo-2-(2-methylpropylsulfanylmethyl)pentane
CID 65011513

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-(trifluoromethylsulfanyl)hexane?
The IUPAC name of 3-(bromomethyl)-1-(trifluoromethylsulfanyl)hexane (CID 116627967) is 3-(bromomethyl)-1-(trifluoromethylsulfanyl)hexane.
What is the SMILES notation for 3-(bromomethyl)-1-(trifluoromethylsulfanyl)hexane?
The canonical SMILES for 3-(bromomethyl)-1-(trifluoromethylsulfanyl)hexane is CCCC(CBr)CCSC(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-1-(trifluoromethylsulfanyl)hexane?
The InChIKey is XIFJWTHAVBWSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrF3S/c1-2-3-7(6-9)4-5-13-8(10,11)12/h7H,2-6H2,1H3.
What are the key properties of 3-(bromomethyl)-1-(trifluoromethylsulfanyl)hexane?
3-(bromomethyl)-1-(trifluoromethylsulfanyl)hexane has a molecular weight of 279.16 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-(trifluoromethylsulfanyl)hexane is sourced from PubChem (CID 116627967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).