3-(bromomethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane

C8H12BrF3OS — CID 116627968

IUPAC3-(bromomethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane
SMILESFC(F)(F)SCCC1(CBr)CCOC1
InChIInChI=1S/C8H12BrF3OS/c9-5-7(1-3-13-6-7)2-4-14-8(10,11)12/h1-6H2
InChIKeyDAHFGSFXTZLPLE-UHFFFAOYSA-N
MW293.15 g/mol
LogP3.43
Rot. Bonds4

About 3-(bromomethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane

3-(bromomethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane (PubChem CID 116627968) has the molecular formula C8H12BrF3OS and a molecular weight of 293.15 g/mol. Its IUPAC name is 3-(bromomethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane.

Molecular Properties

Compound Name3-(bromomethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane
PubChem CID116627968
Molecular FormulaC8H12BrF3OS
Molecular Weight293.15 g/mol
Exact Mass291.97
IUPAC Name3-(bromomethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane
SMILESFC(F)(F)SCCC1(CBr)CCOC1
InChIInChI=1S/C8H12BrF3OS/c9-5-7(1-3-13-6-7)2-4-14-8(10,11)12/h1-6H2
InChIKeyDAHFGSFXTZLPLE-UHFFFAOYSA-N
XLogP3.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane
CID 83190070
3-(Bromomethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]oxane
CID 105795107
3-(Bromomethyl)-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane
CID 114535991
4-(Bromomethyl)-4-[2-(trifluoromethylsulfanyl)ethyl]oxane
CID 116627952
3-(Bromomethyl)-3-[2-(methylsulfanyl)ethyl]oxolane
CID 116108070

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane?
The IUPAC name of 3-(bromomethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane (CID 116627968) is 3-(bromomethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane.
What is the SMILES notation for 3-(bromomethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane?
The canonical SMILES for 3-(bromomethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane is FC(F)(F)SCCC1(CBr)CCOC1.
What is the InChIKey of 3-(bromomethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane?
The InChIKey is DAHFGSFXTZLPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrF3OS/c9-5-7(1-3-13-6-7)2-4-14-8(10,11)12/h1-6H2.
What are the key properties of 3-(bromomethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane?
3-(bromomethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane has a molecular weight of 293.15 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane is sourced from PubChem (CID 116627968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).