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

C9H14BrF3S — CID 116627329

IUPAC3-bromo-1-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane
SMILESCC1(CCSC(F)(F)F)CCC(Br)C1
InChIInChI=1S/C9H14BrF3S/c1-8(3-2-7(10)6-8)4-5-14-9(11,12)13/h7H,2-6H2,1H3
InChIKeyARNHUKUBMNAQQY-UHFFFAOYSA-N
MW291.18 g/mol
LogP4.58
Rot. Bonds3

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

3-bromo-1-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane (PubChem CID 116627329) has the molecular formula C9H14BrF3S and a molecular weight of 291.18 g/mol. Its IUPAC name is 3-bromo-1-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane.

Molecular Properties

Compound Name3-bromo-1-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane
PubChem CID116627329
Molecular FormulaC9H14BrF3S
Molecular Weight291.18 g/mol
Exact Mass290.00
IUPAC Name3-bromo-1-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane
SMILESCC1(CCSC(F)(F)F)CCC(Br)C1
InChIInChI=1S/C9H14BrF3S/c1-8(3-2-7(10)6-8)4-5-14-9(11,12)13/h7H,2-6H2,1H3
InChIKeyARNHUKUBMNAQQY-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 54.58
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-bromo-1-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane?
The IUPAC name of 3-bromo-1-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane (CID 116627329) is 3-bromo-1-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane.
What is the SMILES notation for 3-bromo-1-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane?
The canonical SMILES for 3-bromo-1-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane is CC1(CCSC(F)(F)F)CCC(Br)C1.
What is the InChIKey of 3-bromo-1-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane?
The InChIKey is ARNHUKUBMNAQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF3S/c1-8(3-2-7(10)6-8)4-5-14-9(11,12)13/h7H,2-6H2,1H3.
What are the key properties of 3-bromo-1-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane?
3-bromo-1-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane has a molecular weight of 291.18 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclopentane is sourced from PubChem (CID 116627329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).