1-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane

C8H12BrF3S — CID 116627307

IUPAC1-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane
SMILESFC(F)(F)SCCC1CCC(Br)C1
InChIInChI=1S/C8H12BrF3S/c9-7-2-1-6(5-7)3-4-13-8(10,11)12/h6-7H,1-5H2
InChIKeyXXLLCWAKSDYOJB-UHFFFAOYSA-N
MW277.15 g/mol
LogP4.19
Rot. Bonds3

About 1-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane

1-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane (PubChem CID 116627307) has the molecular formula C8H12BrF3S and a molecular weight of 277.15 g/mol. Its IUPAC name is 1-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane.

Molecular Properties

Compound Name1-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane
PubChem CID116627307
Molecular FormulaC8H12BrF3S
Molecular Weight277.15 g/mol
Exact Mass275.98
IUPAC Name1-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane
SMILESFC(F)(F)SCCC1CCC(Br)C1
InChIInChI=1S/C8H12BrF3S/c9-7-2-1-6(5-7)3-4-13-8(10,11)12/h6-7H,1-5H2
InChIKeyXXLLCWAKSDYOJB-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 54.19
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 1-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane?
The IUPAC name of 1-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane (CID 116627307) is 1-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane.
What is the SMILES notation for 1-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane?
The canonical SMILES for 1-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane is FC(F)(F)SCCC1CCC(Br)C1.
What is the InChIKey of 1-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane?
The InChIKey is XXLLCWAKSDYOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrF3S/c9-7-2-1-6(5-7)3-4-13-8(10,11)12/h6-7H,1-5H2.
What are the key properties of 1-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane?
1-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane has a molecular weight of 277.15 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane is sourced from PubChem (CID 116627307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).