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

C9H14BrF3OS — CID 114535991

IUPAC3-(bromomethyl)-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane
SMILESCC1OCCC1(CBr)CCSC(F)(F)F
InChIInChI=1S/C9H14BrF3OS/c1-7-8(6-10,2-4-14-7)3-5-15-9(11,12)13/h7H,2-6H2,1H3
InChIKeyACTZFBZPXUOPJX-UHFFFAOYSA-N
MW307.18 g/mol
LogP3.82
Rot. Bonds4

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

3-(bromomethyl)-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane (PubChem CID 114535991) has the molecular formula C9H14BrF3OS and a molecular weight of 307.18 g/mol. Its IUPAC name is 3-(bromomethyl)-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane.

Molecular Properties

Compound Name3-(bromomethyl)-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane
PubChem CID114535991
Molecular FormulaC9H14BrF3OS
Molecular Weight307.18 g/mol
Exact Mass305.99
IUPAC Name3-(bromomethyl)-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane
SMILESCC1OCCC1(CBr)CCSC(F)(F)F
InChIInChI=1S/C9H14BrF3OS/c1-7-8(6-10,2-4-14-7)3-5-15-9(11,12)13/h7H,2-6H2,1H3
InChIKeyACTZFBZPXUOPJX-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 53.82
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

4-(Bromomethyl)-4-[2-(trifluoromethylsulfanyl)ethyl]oxane
CID 116627952
3-(Bromomethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane
CID 116627968
2-[[2-(Bromomethyl)-2-ethylbutyl]sulfanylmethyl]oxolane
CID 106493715
3-[2-(Bromomethyl)-2-ethylbutyl]sulfanyl-2-methyloxolane
CID 107746836
3-(Bromomethyl)-3-(2-ethylsulfanylethyl)-2-methyloxolane
CID 114535945
3-(Bromomethyl)-2-methyl-3-[2-(methylsulfanyl)ethyl]oxolane
CID 114535959
3-(Bromomethyl)-3-[2-(methylsulfanyl)ethyl]oxolane
CID 116108070

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane?
The IUPAC name of 3-(bromomethyl)-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane (CID 114535991) is 3-(bromomethyl)-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane.
What is the SMILES notation for 3-(bromomethyl)-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane?
The canonical SMILES for 3-(bromomethyl)-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane is CC1OCCC1(CBr)CCSC(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane?
The InChIKey is ACTZFBZPXUOPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF3OS/c1-7-8(6-10,2-4-14-7)3-5-15-9(11,12)13/h7H,2-6H2,1H3.
What are the key properties of 3-(bromomethyl)-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane?
3-(bromomethyl)-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane has a molecular weight of 307.18 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane is sourced from PubChem (CID 114535991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).