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

C9H15Br2F3S — CID 116628062

IUPAC3,3-bis(bromomethyl)-1-(trifluoromethylsulfanyl)hexane
SMILESCCCC(CBr)(CBr)CCSC(F)(F)F
InChIInChI=1S/C9H15Br2F3S/c1-2-3-8(6-10,7-11)4-5-15-9(12,13)14/h2-7H2,1H3
InChIKeyLIGYUUDGJHAPIU-UHFFFAOYSA-N
MW372.09 g/mol
LogP5.21
Rot. Bonds7

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

3,3-bis(bromomethyl)-1-(trifluoromethylsulfanyl)hexane (PubChem CID 116628062) has the molecular formula C9H15Br2F3S and a molecular weight of 372.09 g/mol. Its IUPAC name is 3,3-bis(bromomethyl)-1-(trifluoromethylsulfanyl)hexane.

Molecular Properties

Compound Name3,3-bis(bromomethyl)-1-(trifluoromethylsulfanyl)hexane
PubChem CID116628062
Molecular FormulaC9H15Br2F3S
Molecular Weight372.09 g/mol
Exact Mass369.92
IUPAC Name3,3-bis(bromomethyl)-1-(trifluoromethylsulfanyl)hexane
SMILESCCCC(CBr)(CBr)CCSC(F)(F)F
InChIInChI=1S/C9H15Br2F3S/c1-2-3-8(6-10,7-11)4-5-15-9(12,13)14/h2-7H2,1H3
InChIKeyLIGYUUDGJHAPIU-UHFFFAOYSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.09
LogP ≤ 55.21
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 3,3-bis(bromomethyl)-1-(trifluoromethylsulfanyl)hexane?
The IUPAC name of 3,3-bis(bromomethyl)-1-(trifluoromethylsulfanyl)hexane (CID 116628062) is 3,3-bis(bromomethyl)-1-(trifluoromethylsulfanyl)hexane.
What is the SMILES notation for 3,3-bis(bromomethyl)-1-(trifluoromethylsulfanyl)hexane?
The canonical SMILES for 3,3-bis(bromomethyl)-1-(trifluoromethylsulfanyl)hexane is CCCC(CBr)(CBr)CCSC(F)(F)F.
What is the InChIKey of 3,3-bis(bromomethyl)-1-(trifluoromethylsulfanyl)hexane?
The InChIKey is LIGYUUDGJHAPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Br2F3S/c1-2-3-8(6-10,7-11)4-5-15-9(12,13)14/h2-7H2,1H3.
What are the key properties of 3,3-bis(bromomethyl)-1-(trifluoromethylsulfanyl)hexane?
3,3-bis(bromomethyl)-1-(trifluoromethylsulfanyl)hexane has a molecular weight of 372.09 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(bromomethyl)-1-(trifluoromethylsulfanyl)hexane is sourced from PubChem (CID 116628062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).